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Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress

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Germain Clavier
2022-03-21 10:46:53 +01:00
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# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys) # COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys)
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 # Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
# #
# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O # Elements currently available: Si, Cu, Hf, Ti, Zr, U, O
# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O # Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
# #
# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) # Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) # ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) # O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) # Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) # Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) # Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation) # U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation)
# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005) # Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005)
# #
# Multiple entries can be added to this file, LAMMPS reads the ones it needs # Multiple entries can be added to this file, LAMMPS reads the ones it needs
# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters # Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA # 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
# 27 entries for a system containing three elements A, B and C # 27 entries for a system containing three elements A, B and C
# These entries are in LAMMPS "metal" units # These entries are in LAMMPS "metal" units
# #
Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0 Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0
Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0 Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0
Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
# #
Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
# #
Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
# #
Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
# #
Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0 Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0
O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
# #
Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
# #
Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16 Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16
Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16 O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16
# #
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30 Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30 O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30
# #
Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
# #
Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
# #
Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0

12
cmake/CMakeLists.txt
View File

@ -16,6 +16,7 @@ endif()
project(lammps CXX) project(lammps CXX)
set(SOVERSION 0) set(SOVERSION 0)
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE) get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE)
get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
@ -748,13 +749,15 @@ if(BUILD_SHARED_LIBS)
else() else()
find_package(Python COMPONENTS Interpreter) find_package(Python COMPONENTS Interpreter)
endif() endif()
if(BUILD_IS_MULTI_CONFIG)
set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/$<CONFIG>/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
else()
set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX})
endif()
if(Python_EXECUTABLE) if(Python_EXECUTABLE)
add_custom_target( add_custom_target(
install-python ${CMAKE_COMMAND} -E remove_directory build install-python ${CMAKE_COMMAND} -E remove_directory build
COMMAND ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps -l ${LIBLAMMPS_SHARED_BINARY}
-p ${LAMMPS_PYTHON_DIR}/lammps
-l ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}
WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR}
COMMENT "Installing LAMMPS Python module") COMMENT "Installing LAMMPS Python module")
else() else()
add_custom_target( add_custom_target(
@ -799,7 +802,6 @@ if(ClangFormat_FOUND)
endif() endif()
get_target_property(DEFINES lammps COMPILE_DEFINITIONS) get_target_property(DEFINES lammps COMPILE_DEFINITIONS)
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG) if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_BUILD_TYPE "Multi-Config") set(LAMMPS_BUILD_TYPE "Multi-Config")
else() else()

60
cmake/CMakeSettings.json
View File

@ -82,7 +82,7 @@
"configurationType": "Debug", "configurationType": "Debug",
"buildRoot": "${workspaceRoot}\\build\\${name}", "buildRoot": "${workspaceRoot}\\build\\${name}",
"installRoot": "${workspaceRoot}\\install\\${name}", "installRoot": "${workspaceRoot}\\install\\${name}",
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake", "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
"buildCommandArgs": "", "buildCommandArgs": "",
"ctestCommandArgs": "", "ctestCommandArgs": "",
"inheritEnvironments": [ "clang_cl_x64" ], "inheritEnvironments": [ "clang_cl_x64" ],
@ -115,15 +115,15 @@
] ]
}, },
{ {
"name": "x64-Debug-OneAPI", "name": "x64-Release-Clang",
"generator": "Ninja", "generator": "Ninja",
"configurationType": "Debug", "configurationType": "Release",
"buildRoot": "${workspaceRoot}\\build\\${name}", "buildRoot": "${workspaceRoot}\\build\\${name}",
"installRoot": "${workspaceRoot}\\install\\${name}", "installRoot": "${workspaceRoot}\\install\\${name}",
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_CXX_COMPILER=icx -DCMAKE_C_COMPILER=icx", "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
"buildCommandArgs": "", "buildCommandArgs": "",
"ctestCommandArgs": "", "ctestCommandArgs": "",
"inheritEnvironments": [ "msvc_x64_x64" ], "inheritEnvironments": [ "clang_cl_x64" ],
"variables": [ "variables": [
{ {
"name": "BUILD_SHARED_LIBS", "name": "BUILD_SHARED_LIBS",
@ -149,56 +149,8 @@
"name": "ENABLE_TESTING", "name": "ENABLE_TESTING",
"value": "True", "value": "True",
"type": "BOOL" "type": "BOOL"
},
{
"name": "BUILD_MPI",
"value": "False",
"type": "BOOL"
}
]
},
{
"name": "x64-Debug-Intel",
"generator": "Ninja",
"configurationType": "Debug",
"buildRoot": "${workspaceRoot}\\build\\${name}",
"installRoot": "${workspaceRoot}\\install\\${name}",
"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_CXX_COMPILER=icl -DCMAKE_C_COMPILER=icl -DCMAKE_Fortran_COMPILER=ifort",
"buildCommandArgs": "",
"ctestCommandArgs": "",
"inheritEnvironments": [ "msvc_x64_x64" ],
"variables": [
{
"name": "BUILD_SHARED_LIBS",
"value": "True",
"type": "BOOL"
},
{
"name": "BUILD_TOOLS",
"value": "True",
"type": "BOOL"
},
{
"name": "LAMMPS_EXCEPTIONS",
"value": "True",
"type": "BOOL"
},
{
"name": "PKG_PYTHON",
"value": "True",
"type": "BOOL"
},
{
"name": "ENABLE_TESTING",
"value": "False",
"type": "BOOL"
},
{
"name": "BUILD_MPI",
"value": "False",
"type": "BOOL"
} }
] ]
} }
] ]
} }

10
cmake/Modules/Packages/GPU.cmake
View File

@ -30,7 +30,15 @@ file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
if(GPU_API STREQUAL "CUDA") if(GPU_API STREQUAL "CUDA")
find_package(CUDA REQUIRED) find_package(CUDA QUIET)
# augment search path for CUDA toolkit libraries to include the stub versions. Needed to find libcuda.so on machines without a CUDA driver installation
if(CUDA_FOUND)
set(CMAKE_LIBRARY_PATH "${CUDA_TOOLKIT_ROOT_DIR}/lib64/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib64;${CUDA_TOOLKIT_ROOT_DIR}/lib;${CMAKE_LIBRARY_PATH}")
find_package(CUDA REQUIRED)
else()
message(FATAL_ERROR "CUDA Toolkit not found")
endif()
find_program(BIN2C bin2c) find_program(BIN2C bin2c)
if(NOT BIN2C) if(NOT BIN2C)
message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.") message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")

1
cmake/Modules/Packages/ML-QUIP.cmake
View File

@ -51,6 +51,7 @@ if(DOWNLOAD_QUIP)
GIT_TAG origin/public GIT_TAG origin/public
GIT_SHALLOW YES GIT_SHALLOW YES
GIT_PROGRESS YES GIT_PROGRESS YES
GIT_SUBMODULES "src/fox;src/GAP"
PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config <SOURCE_DIR>/arch/Makefile.lammps PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config <SOURCE_DIR>/arch/Makefile.lammps
CONFIGURE_COMMAND env QUIP_ARCH=lammps make config CONFIGURE_COMMAND env QUIP_ARCH=lammps make config
BUILD_COMMAND env QUIP_ARCH=lammps make libquip BUILD_COMMAND env QUIP_ARCH=lammps make libquip

4
cmake/Modules/Packages/PLUMED.cmake
View File

@ -54,8 +54,8 @@ if(DOWNLOAD_PLUMED)
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a") set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
endif() endif()
set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.3/plumed-src-2.7.3.tgz" CACHE STRING "URL for PLUMED tarball") set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.4/plumed-src-2.7.4.tgz" CACHE STRING "URL for PLUMED tarball")
set(PLUMED_MD5 "f00cc82edfefe6bb3df934911dbe32fb" CACHE STRING "MD5 checksum of PLUMED tarball") set(PLUMED_MD5 "858e0b6aed173748fc85b6bc8a9dcb3e" CACHE STRING "MD5 checksum of PLUMED tarball")
mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_URL)
mark_as_advanced(PLUMED_MD5) mark_as_advanced(PLUMED_MD5)

18
doc/src/Build_settings.rst
View File

@ -4,15 +4,15 @@ Optional build settings
LAMMPS can be built with several optional settings. Each sub-section LAMMPS can be built with several optional settings. Each sub-section
explain how to do this for building both with CMake and make. explain how to do this for building both with CMake and make.
* :ref:`C++11 standard compliance <cxx11>` when building all of LAMMPS * `C++11 standard compliance`_ when building all of LAMMPS
* :ref:`FFT library <fft>` for use with the :doc:`kspace_style pppm <kspace_style>` command * `FFT library`_ for use with the :doc:`kspace_style pppm <kspace_style>` command
* :ref:`Size of LAMMPS integer types <size>` * `Size of LAMMPS integer types and size limits`_
* :ref:`Read or write compressed files <gzip>` * `Read or write compressed files`_
* :ref:`Output of JPG and PNG files <graphics>` via the :doc:`dump image <dump_image>` command * `Output of JPG, PNG, and move files` via the :doc:`dump image <dump_image>` or :doc:`dump movie <dump_image>` commands
* :ref:`Output of movie files <graphics>` via the :doc:`dump_movie <dump_image>` command * `Memory allocation alignment`_
* :ref:`Memory allocation alignment <align>` * `Workaround for long long integers`_
* :ref:`Workaround for long long integers <longlong>` * `Exception handling when using LAMMPS as a library`_ to capture errors
* :ref:`Error handling exceptions <exceptions>` when using LAMMPS as a library * `Trigger selected floating-point exceptions`_
---------- ----------

92
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@ -16,44 +16,52 @@ General remarks
LAMMPS is developed and tested primarily on Linux machines. The vast LAMMPS is developed and tested primarily on Linux machines. The vast
majority of HPC clusters and supercomputers today run on Linux as well. majority of HPC clusters and supercomputers today run on Linux as well.
While portability to other platforms is desired, it is not always achieved. While portability to other platforms is desired, it is not always
The LAMMPS developers are dependent on LAMMPS users giving feedback and achieved. That is sometimes due to non-portable code in LAMMPS itself,
providing assistance in resolving portability issues. This is particularly but more often due to portability limitations of external libraries and
true for compiling LAMMPS on Windows, since this platform has significant tools required to build a specific feature or package. The LAMMPS
differences in some low-level functionality. developers are dependent on LAMMPS users giving feedback and providing
assistance in resolving portability issues. This is particularly true
for compiling LAMMPS on Windows, since this platform has significant
differences in some low-level functionality. As of LAMMPS version 14
December 2021, large parts of LAMMPS can be compiled natively with the
Microsoft Visual C++ Compilers. This is largely facilitated by using
the :doc:`Developer_platform` in the ``platform`` namespace.
Before trying to build LAMMPS on Windows yourself, please consider the
`pre-compiled Windows installer packages <https://packages.lammps.org/windows.html>`_
and see if they are sufficient for your needs.
.. _linux: .. _linux:
Running Linux on Windows Running Linux on Windows
^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^
Before trying to build LAMMPS on Windows, please consider if the If it is necessary for you to compile LAMMPS on a Windows machine
pre-compiled Windows binary packages are sufficient for your needs. If
it is necessary for you to compile LAMMPS on a Windows machine
(e.g. because it is your main desktop), please also consider using a (e.g. because it is your main desktop), please also consider using a
virtual machine software and compile and run LAMMPS in a Linux virtual virtual machine software and compile and run LAMMPS in a Linux virtual
machine, or - if you have a sufficiently up-to-date Windows 10 or machine, or - if you have a sufficiently up-to-date Windows 10 or
Windows 11 installation - consider using the Windows subsystem for Windows 11 installation - consider using the Windows subsystem for
Linux. This optional Windows feature allows you to run the bash shell Linux. This optional Windows feature allows you to run the bash shell
from Ubuntu from within Windows and from there on, you can pretty much of a Linux system (Ubuntu by default) from within Windows and from there
use that shell like you are running on an Ubuntu Linux machine on, you can pretty much use that shell like you are running on a regular
(e.g. installing software via apt-get and more). For more details on Ubuntu Linux machine (e.g. installing software via apt-get and more).
that, please see :doc:`this tutorial <Howto_wsl>`. For more details on that, please see :doc:`this tutorial <Howto_wsl>`.
.. _gnu: .. _gnu:
Using a GNU GCC ported to Windows Using a GNU GCC ported to Windows
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
One option for compiling LAMMPS on Windows natively that has been known One option for compiling LAMMPS on Windows natively is to install a Bash
to work in the past is to install a bash shell, unix shell utilities, shell, Unix shell utilities, Perl, Python, GNU make, and a GNU compiler
perl, GNU make, and a GNU compiler ported to Windows. The Cygwin ported to Windows. The Cygwin package provides a unix/linux interface
package provides a unix/linux interface to low-level Windows functions, to low-level Windows functions, so LAMMPS can be compiled on Windows.
so LAMMPS can be compiled on Windows. The necessary (minor) The necessary (minor) modifications to LAMMPS are included, but may not
modifications to LAMMPS are included, but may not always up-to-date for always up-to-date for recently added functionality and the corresponding
recently added functionality and the corresponding new code. A machine new code. A machine makefile for using cygwin for the old build system
makefile for using cygwin for the old build system is provided. Using is provided. Using CMake for this mode of compilation is untested and
CMake for this mode of compilation is untested and not likely to work. not likely to work.
When compiling for Windows do **not** set the ``-DLAMMPS_MEMALIGN`` When compiling for Windows do **not** set the ``-DLAMMPS_MEMALIGN``
define in the LMP_INC makefile variable and add ``-lwsock32 -lpsapi`` to define in the LMP_INC makefile variable and add ``-lwsock32 -lpsapi`` to
@ -75,19 +83,27 @@ Using Microsoft Visual Studio
Following the integration of the :doc:`platform namespace Following the integration of the :doc:`platform namespace
<Developer_platform>` into the LAMMPS code base, portability of LAMMPS <Developer_platform>` into the LAMMPS code base, portability of LAMMPS
to be compiled on Windows using Visual Studio has been significantly for native compilation on Windows using Visual Studio has been
improved. This has been tested with Visual Studio 2019 (aka version significantly improved. This has been tested with Visual Studio 2019
16). Not all features and packages in LAMMPS are currently supported (aka version 16) and Visual Studio 2022 (aka version 17). We strongly
out of the box, but a preset ``cmake/presets/windows.cmake`` is provided recommend using Visual Studio 2022 version 17.1 or later. Not all
that contains the packages that have been compiled successfully. You features and packages in LAMMPS are currently supported out of the box,
must use the CMake based build procedure, and either use the integrated but a preset ``cmake/presets/windows.cmake`` is provided that contains
CMake support of Visual Studio or use an external CMake installation to the packages that have been compiled successfully so far. You **must**
create build files for the Visual Studio build system. Please note that use the CMake based build procedure, since there is no support for GNU
on launching Visual Studio it will scan the directory tree and likely make or the Unix shell utilities required for the GNU make build
miss the correct master ``CMakeLists.txt``. Try to open the procedure.
``cmake/CMakeSettings.json`` and use those CMake configurations as a
starting point. It is also possible to configure and compile LAMMPS It is possible to use both the integrated CMake support of the Visual
from the command line with a CMake binary from `cmake.org <https://cmake.org>`_. Studio IDE or use an external CMake installation (e.g. downloaded from
cmake.org) to create build files and compile LAMMPS from the command line.
.. note::
Versions of Visual Studio before version 17.1 may scan the entire
LAMMPS source tree and likely miss the correct master
``CMakeLists.txt`` and get confused since there are multiple files
of that name in different folders but none in top level folder.
Please note, that for either approach CMake will create a so-called Please note, that for either approach CMake will create a so-called
:ref:`"multi-configuration" build environment <cmake_multiconfig>`, and :ref:`"multi-configuration" build environment <cmake_multiconfig>`, and
@ -98,9 +114,11 @@ To support running in parallel you can compile with OpenMP enabled using
the OPENMP package or install Microsoft MPI (including the SDK) and compile the OPENMP package or install Microsoft MPI (including the SDK) and compile
LAMMPS with MPI enabled. LAMMPS with MPI enabled.
This is work in progress and you should contact the LAMMPS developers .. note::
via GitHub, the forum, or the mailing list, if you have questions or
LAMMPS specific problems. This is work in progress and you should contact the LAMMPS developers
via GitHub, the forum, or the mailing list, if you have questions or
LAMMPS specific problems.
.. _cross: .. _cross:

4
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@ -101,7 +101,6 @@ KOKKOS, o = OPENMP, t = OPT.
* :doc:`pe/tally <compute_tally>` * :doc:`pe/tally <compute_tally>`
* :doc:`plasticity/atom <compute_plasticity_atom>` * :doc:`plasticity/atom <compute_plasticity_atom>`
* :doc:`pressure <compute_pressure>` * :doc:`pressure <compute_pressure>`
* :doc:`pressure/cylinder <compute_pressure_cylinder>`
* :doc:`pressure/uef <compute_pressure_uef>` * :doc:`pressure/uef <compute_pressure_uef>`
* :doc:`property/atom <compute_property_atom>` * :doc:`property/atom <compute_property_atom>`
* :doc:`property/chunk <compute_property_chunk>` * :doc:`property/chunk <compute_property_chunk>`
@ -144,8 +143,11 @@ KOKKOS, o = OPENMP, t = OPT.
* :doc:`sph/t/atom <compute_sph_t_atom>` * :doc:`sph/t/atom <compute_sph_t_atom>`
* :doc:`spin <compute_spin>` * :doc:`spin <compute_spin>`
* :doc:`stress/atom <compute_stress_atom>` * :doc:`stress/atom <compute_stress_atom>`
* :doc:`stress/cartesian <compute_stress_profile>`
* :doc:`stress/cylinder <compute_stress_profile>`
* :doc:`stress/mop <compute_stress_mop>` * :doc:`stress/mop <compute_stress_mop>`
* :doc:`stress/mop/profile <compute_stress_mop>` * :doc:`stress/mop/profile <compute_stress_mop>`
* :doc:`stress/spherical <compute_stress_profile>`
* :doc:`stress/tally <compute_tally>` * :doc:`stress/tally <compute_tally>`
* :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>` * :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>`
* :doc:`temp (k) <compute_temp>` * :doc:`temp (k) <compute_temp>`

2
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@ -97,8 +97,6 @@ OPT.
* :doc:`latte <fix_latte>` * :doc:`latte <fix_latte>`
* :doc:`lb/fluid <fix_lb_fluid>` * :doc:`lb/fluid <fix_lb_fluid>`
* :doc:`lb/momentum <fix_lb_momentum>` * :doc:`lb/momentum <fix_lb_momentum>`
* :doc:`lb/pc <fix_lb_pc>`
* :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`
* :doc:`lb/viscous <fix_lb_viscous>` * :doc:`lb/viscous <fix_lb_viscous>`
* :doc:`lineforce <fix_lineforce>` * :doc:`lineforce <fix_lineforce>`
* :doc:`manifoldforce <fix_manifoldforce>` * :doc:`manifoldforce <fix_manifoldforce>`

1
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@ -13,6 +13,7 @@ of time and requests from the LAMMPS user community.
Developer_org Developer_org
Developer_code_design Developer_code_design
Developer_parallel Developer_parallel
Developer_comm_ops
Developer_flow Developer_flow
Developer_write Developer_write
Developer_notes Developer_notes

235
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@ -0,0 +1,235 @@
Communication patterns
----------------------
This page describes various inter-processor communication operations
provided by LAMMPS, mostly in the core *Comm* class. These are operations
for common tasks implemented using MPI library calls. They are used by
other classes to perform communication of different kinds. These
operations are useful to know about when writing new code for LAMMPS
that needs to communicate data between processors.
Owned and ghost atoms
^^^^^^^^^^^^^^^^^^^^^
As described on the :doc:`parallel partitioning algorithms
<Developer_par_part>` page, LAMMPS spatially decomposes the simulation
domain, either in a *brick* or *tiled* manner. Each processor (MPI
task) owns atoms within its sub-domain and additionally stores ghost
atoms within a cutoff distance of its sub-domain.
Forward and reverse communication
=================================
As described on the :doc:`parallel communication algorithms
<Developer_par_comm>` page, the most common communication operations are
first, *forward communication* which sends owned atom information from
each processor to nearby processors to store with their ghost atoms.
The need to do this communication arises when data from the owned atoms
is updated (e.g. their positions) and this updated information needs to
be **copied** to the corresponding ghost atoms.
And second, *reverse communication* which sends ghost atom information
from each processor to the owning processor to **accumulate** (sum)
the values with the corresponding owned atoms. The need for this
arises when data is computed and also stored with ghost atoms
(e.g. forces when using a "half" neighbor list) and thus those terms
need to be added to their corresponding atoms on the process where
they are "owned" atoms. Please note, that with the :doc:`newton off
<newton>` setting this does not happen and the neighbor lists are
constructed so that these interactions are computed on both MPI
processes containing one of the atoms and only the data pertaining to
the local atom is stored.
The time-integration classes in LAMMPS invoke these operations each
timestep via the *forward_comm()* and *reverse_comm()* methods in the
*Comm* class. Which per-atom data is communicated depends on the
currently used :doc:`atom style <atom_style>` and whether
:doc:`comm_modify vel <comm_modify>` setting is "no" (default) or
"yes".
Similarly, *Pair* style classes can invoke the *forward_comm(this)*
and *reverse_comm(this)* methods in the *Comm* class to perform the
same operations on per-atom data that is generated and stored within
the pair style class. Note that this function requires passing the
``this`` pointer as the first argument to enable the *Comm* class to
call the "pack" and "unpack" functions discussed below. An example of
the use of these functions are many-body pair styles like the
embedded-atom method (EAM) which compute intermediate values in the
first part of the compute() function that need to be stored by both
owned and ghost atoms for the second part of the force computation.
The *Comm* class methods perform the MPI communication for buffers of
per-atom data. They "call back" to the *Pair* class so it can *pack*
or *unpack* the buffer with data the *Pair* class owns. There are 4
such methods that the *Pair* class must define, assuming it uses both
forward and reverse communication:
* pack_forward_comm()
* unpack_forward_comm()
* pack_reverse_comm()
* unpack_reverse_comm()
The arguments to these methods include the buffer and a list of atoms
to pack or unpack. The *Pair* class also must set the *comm_forward*
and *comm_reverse* variables which store the number of values stored
in the communication buffers for each operation. This means, if
desired, it can choose to store multiple per-atom values in the
buffer, and they will be communicated together to minimize
communication overhead. The communication buffers are defined vectors
containing ``double`` values. To correctly store integers that may be
64-bit (bigint, tagint, imageint) in the buffer, you need to use the
`ubuf union <Communication buffer coding with ubuf>`_ construct.
The *Fix*, *Compute*, and *Dump* classes can also invoke the same kind
of forward and reverse communication operations using the same *Comm*
class methods. Likewise the same pack/unpack methods and
comm_forward/comm_reverse variables must be defined by the calling
*Fix*, *Compute*, or *Dump* class.
For *Fix* classes there is an optional second argument to the
*forward_comm()* and *reverse_comm()* call which can be used when the
fix performs multiple modes of communication, with different numbers
of values per atom. The fix should set the *comm_forward* and
*comm_reverse* variables to the maximum value, but can invoke the
communication for a particular mode with a smaller value. For this
to work, the *pack_forward_comm()*, etc methods typically use a class
member variable to choose which values to pack/unpack into/from the
buffer.
Finally, for reverse communications in *Fix* classes there is also the
*reverse_comm_variable()* method that allows the communication to have
a different amount of data per-atom. It invokes these corresponding
callback methods:
* pack_reverse_comm_size()
* unpack_reverse_comm_size()
which have extra arguments to specify the amount of data stored
in the buffer for each atom.
Higher level communication
^^^^^^^^^^^^^^^^^^^^^^^^^^
There are also several higher-level communication operations provided
in LAMMPS which work for either *brick* or *tiled* decompositions.
They may be useful for a new class to invoke if it requires more
sophisticated communication than the *forward* and *reverse* methods
provide. The 3 communication operations described here are
* ring
* irregular
* rendezvous
You can invoke these *grep* command in the LAMMPS src directory, to
see a list of classes that invoke the 3 operations.
* ``grep "\->ring" *.cpp */*.cpp``
* ``grep "irregular\->" *.cpp``
* ``grep "\->rendezvous" *.cpp */*.cpp``
Ring operation
==============
The *ring* operation is invoked via the *ring()* method in the *Comm*
class.
Each processor first creates a buffer with a list of values, typically
associated with a subset of the atoms it owns. Now think of the *P*
processors as connected to each other in a *ring*. Each processor *M*
sends data to the next *M+1* processor. It receives data from the
preceding *M-1* processor. The ring is periodic so that the last
processor sends to the first processor, and the first processor
receives from the last processor.
Invoking the *ring()* method passes each processor's buffer in *P*
steps around the ring. At each step a *callback* method, provided as
an argument to ring(), in the caller is invoked. This allows each
processor to examine the data buffer provided by every other
processor. It may extract values needed by its atoms from the
buffers, or it may alter placeholder values in the buffer. In the
latter case, when the *ring* operation is complete, each processor can
examine its original buffer to extract modified values.
Note that the *ring* operation is similar to an MPI_Alltoall()
operation where every processor effectively sends and receives data to
every other processor. The difference is that the *ring* operation
does it one step at a time, so the total volume of data does not need
to be stored by every processor. However, the *ring* operation is
also less efficient than MPI_Alltoall() because of the *P* stages
required. So it is typically only suitable for small data buffers and
occasional operations that are not time-critical.
Irregular operation
===================
The *irregular* operation is provided by the *Irregular* class. What
LAMMPS terms irregular communication is when each processor knows what
data it needs to send to what processor, but does not know what
processors are sending it data. An example is when load-balancing is
performed and each processor needs to send some of its atoms to new
processors.
The *Irregular* class provides 5 high-level methods useful in this
context:
* create_data()
* exchange_data()
* create_atom()
* exchange_atom()
* migrate_atoms()
For the *create_data()* method, each processor specifies a list of *N*
datums to send, each to a specified processor. Internally, the method
creates efficient data structures for performing the communication.
The *exchange_data()* method triggers the communication to be
performed. Each processor provides the vector of *N* datums to send,
and the size of each datum. All datums must be the same size.
The *create_atom()* and *exchange_atom()* methods are similar except
that the size of each datum can be different. Typically this is used
to communicate atoms, each with a variable amount of per-atom data, to
other processors.
The *migrate_atoms()* method is a convenience wrapper on the
*create_atom()* and *exchange_atom()* methods to simplify
communication of all the per-atom data associated with an atom so that
the atom can effectively migrate to a new owning processor. It is
similar to the *exchange()* method in the *Comm* class invoked when
atoms move to neighboring processors (in the regular or tiled
decomposition) during timestepping, except that it allows atoms to
have moved arbitrarily long distances and still be properly
communicated to a new owning processor.
Rendezvous operation
====================
Finally, the *rendezvous* operation is invoked via the *rendezvous()*
method in the *Comm* class. Depending on how much communication is
needed and how many processors a LAMMPS simulation is running on, it
can be a much more efficient choice than the *ring()* method. It uses
the *irregular* operation internally once or twice to do its
communication. The rendezvous algorithm is described in detail in
:ref:`(Plimpton) <Plimpton>`, including some LAMMPS use cases.
For the *rendezvous()* method, each processor specifies a list of *N*
datums to send and which processor to send each of them to.
Internally, this communication is performed as an irregular operation.
The received datums are returned to the caller via invocation of
*callback* function, provided as an argument to *rendezvous()*. The
caller can then process the received datums and (optionally) assemble
a new list of datums to communicate to a new list of specific
processors. When the callback function exits, the *rendezvous()*
method performs a second irregular communication on the new list of
datums.
Examples in LAMMPS of use of the *rendezvous* operation are the
:doc:`fix rigid/small <fix_rigid>` and :doc:`fix shake
<fix_shake>` commands (for one-time identification of the rigid body
atom clusters) and the identification of special_bond 1-2, 1-3 and 1-4
neighbors within molecules. See the :doc:`special_bonds <special_bonds>`
command for context.
----------
.. _Plimpton:
**(Plimpton)** Plimpton and Knight, JPDC, 147, 184-195 (2021).

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@ -7,6 +7,15 @@ typically document what a variable stores, what a small section of
code does, or what a function does and its input/outputs. The topics code does, or what a function does and its input/outputs. The topics
on this page are intended to document code functionality at a higher level. on this page are intended to document code functionality at a higher level.
Available topics are:
- `Reading and parsing of text and text files`_
- `Requesting and accessing neighbor lists`_
- `Fix contributions to instantaneous energy, virial, and cumulative energy`_
- `KSpace PPPM FFT grids`_
----
Reading and parsing of text and text files Reading and parsing of text and text files
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@ -25,18 +34,17 @@ following benefits:
- transparent support for translating unsupported UTF-8 characters to their ASCII equivalents - transparent support for translating unsupported UTF-8 characters to their ASCII equivalents
(the text-to-value conversion functions **only** accept ASCII characters) (the text-to-value conversion functions **only** accept ASCII characters)
In most cases (e.g. potential files) the same data is needed on all In most cases (e.g. potential files) the same data is needed on all MPI
MPI ranks. Then it is best to do the reading and parsing only on MPI ranks. Then it is best to do the reading and parsing only on MPI rank
rank 0, and communicate the data later with one or more 0, and communicate the data later with one or more ``MPI_Bcast()``
``MPI_Bcast()`` calls. For reading generic text and potential calls. For reading generic text and potential parameter files the
parameter files the custom classes :cpp:class:`TextFileReader custom classes :cpp:class:`TextFileReader <LAMMPS_NS::TextFileReader>`
<LAMMPS_NS::TextFileReader>` and :cpp:class:`PotentialFileReader and :cpp:class:`PotentialFileReader <LAMMPS_NS::PotentialFileReader>`
<LAMMPS_NS::PotentialFileReader>` are available. They allow reading are available. They allow reading the file as individual lines for which
the file as individual lines for which they can return a tokenizer they can return a tokenizer class (see below) for parsing the line. Or
class (see below) for parsing the line. Or they can return blocks of they can return blocks of numbers as a vector directly. The
numbers as a vector directly. The documentation on `File reader documentation on :ref:`File reader classes <file-reader-classes>`
classes <file-reader-classes>`_ contains an example for a typical contains an example for a typical case.
case.
When reading per-atom data, the data on each line of the file usually When reading per-atom data, the data on each line of the file usually
needs to include an atom ID so it can be associated with a particular needs to include an atom ID so it can be associated with a particular
@ -65,6 +73,149 @@ when converting "12.5", while the ValueTokenizer class will throw an
:cpp:func:`ValueTokenizer::next_int() :cpp:func:`ValueTokenizer::next_int()
<LAMMPS_NS::ValueTokenizer::next_int>` is called on the same string. <LAMMPS_NS::ValueTokenizer::next_int>` is called on the same string.
Requesting and accessing neighbor lists
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
LAMMPS uses Verlet-style neighbor lists to avoid having to loop over
*all* pairs of *all* atoms when computing pairwise properties with a
cutoff (e.g. pairwise forces or radial distribution functions). There
are three main algorithms that can be selected by the :doc:`neighbor
command <neighbor>`: `bin` (the default, uses binning to achieve linear
scaling with system size), `nsq` (without binning, quadratic scaling),
`multi` (with binning, optimized for varying cutoffs or polydisperse
granular particles). In addition to how the neighbor lists are
constructed a number of different variants of neighbor lists need to be
created (e.g. "full" or "half") for different purposes and styles and
those may be required in every time step ("perpetual") or on some steps
("occasional").
The neighbor list creation is managed by the ``Neighbor`` class.
Individual classes can obtain a neighbor list by creating an instance of
a ``NeighRequest`` class which is stored in a list inside the
``Neighbor`` class. The ``Neighbor`` class will then analyze the
various requests and apply optimizations where neighbor lists that have
the same settings will be created only once and then copied, or a list
may be constructed by processing a neighbor list from a different
request that is a superset of the requested list. The neighbor list
build is then :doc:`processed in parallel <Developer_par_neigh>`.
The most commonly required neighbor list is a so-called "half" neighbor
list, where each pair of atoms is listed only once (except when the
:doc:`newton command setting <newton>` for pair is off; in that case
pairs straddling sub-domains or periodic boundaries will be listed twice).
Thus these are the default settings when a neighbor list request is created in:
.. code-block:: C++
void Pair::init_style()
{
neighbor->add_request(this);
}
void Pair::init_list(int /*id*/, NeighList *ptr)
{
list = ptr;
}
The ``this`` pointer argument is required so the neighbor list code can
access the requesting class instance to store the assembled neighbor
list with that instance by calling its ``init_list()`` member function.
The optional second argument (omitted here) contains a bitmask of flags
that determines the kind of neighbor list requested. The default value
used here asks for a perpetual "half" neighbor list.
Non-default values of the second argument need to be used to adjust a
neighbor list request to the specific needs of a style an additional
request flag is needed. The :doc:`tersoff <pair_tersoff>` pair style,
for example, needs a "full" neighbor list:
.. code-block:: C++
void PairTersoff::init_style()
{
// [...]
neighbor->add_request(this, NeighConst::REQ_FULL);
}
When a pair style supports r-RESPA time integration with different cutoff regions,
the request flag may depend on the corresponding r-RESPA settings. Here an example
from pair style lj/cut:
.. code-block:: C++
void PairLJCut::init_style()
{
int list_style = NeighConst::REQ_DEFAULT;
if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
auto respa = (Respa *) update->integrate;
if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
}
neighbor->add_request(this, list_style);
// [...]
}
Granular pair styles need neighbor lists based on particle sizes and not cutoff
and also may require to have the list of previous neighbors available ("history").
For example with:
.. code-block:: C++
if (use_history) neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_HISTORY);
else neighbor->add_request(this, NeighConst::REQ_SIZE);
In case a class would need to make multiple neighbor list requests with different
settings each request can set an id which is then used in the corresponding
``init_list()`` function to assign it to the suitable pointer variable. This is
done for example by the :doc:`pair style meam <pair_meam>`:
.. code-block:: C++
void PairMEAM::init_style()
{
// [...]
neighbor->add_request(this, NeighConst::REQ_FULL)->set_id(1);
neighbor->add_request(this)->set_id(2);
}
void PairMEAM::init_list(int id, NeighList *ptr)
{
if (id == 1) listfull = ptr;
else if (id == 2) listhalf = ptr;
}
Fixes may require a neighbor list that is only build occasionally (or
just once) and this can also be indicated by a flag. As an example here
is the request from the ``FixPeriNeigh`` class which is created
internally by :doc:`Peridynamics pair styles <pair_peri>`:
.. code-block:: C++
neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
It is also possible to request a neighbor list that uses a different cutoff
than what is usually inferred from the pair style settings (largest cutoff of
all pair styles plus neighbor list skin). The following is used in the
:doc:`compute rdf <compute_rdf>` command implementation:
.. code-block:: C++
if (cutflag)
neighbor->add_request(this, NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh);
else
neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
The neighbor list request function has a slightly different set of arguments
when created by a command style. In this case the neighbor list is
*always* an occasional neighbor list, so that flag is not needed. However
for printing the neighbor list summary the name of the requesting command
should be set. Below is the request from the :doc:`delete atoms <delete_atoms>`
command:
.. code-block:: C++
neighbor->add_request(this, "delete_atoms", NeighConst::REQ_FULL);
Fix contributions to instantaneous energy, virial, and cumulative energy Fix contributions to instantaneous energy, virial, and cumulative energy
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

6
doc/src/Developer_org.rst
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@ -252,12 +252,6 @@ follows:
- The Timer class logs timing information, output at the end - The Timer class logs timing information, output at the end
of a run. of a run.
.. TODO section on "Spatial decomposition and parallel operations"
.. diagram of 3d processor grid, brick vs. tiled. local vs. ghost
.. atoms, 6-way communication with pack/unpack functions,
.. PBC as part of the communication, forward and reverse communication
.. rendezvous communication, ring communication.
.. TODO section on "Fixes, Computes, and Variables" .. TODO section on "Fixes, Computes, and Variables"
.. how and when data is computed and provided and how it is .. how and when data is computed and provided and how it is
.. referenced. flags in Fix/Compute/Variable classes tell .. referenced. flags in Fix/Compute/Variable classes tell

49
doc/src/Developer_plugins.rst
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@ -8,11 +8,20 @@ without recompiling LAMMPS. The functionality for this and the
Plugins use the operating system's capability to load dynamic shared Plugins use the operating system's capability to load dynamic shared
object (DSO) files in a way similar shared libraries and then reference object (DSO) files in a way similar shared libraries and then reference
specific functions in those DSOs. Any DSO file with plugins has to include specific functions in those DSOs. Any DSO file with plugins has to
an initialization function with a specific name, "lammpsplugin_init", that include an initialization function with a specific name,
has to follow specific rules described below. When loading the DSO with "lammpsplugin_init", that has to follow specific rules described below.
the "plugin" command, this function is looked up and called and will then When loading the DSO with the "plugin" command, this function is looked
register the contained plugin(s) with LAMMPS. up and called and will then register the contained plugin(s) with
LAMMPS.
When the environment variable ``LAMMPS_PLUGIN_PATH`` is set, then LAMMPS
will search the directory (or directories) listed in this path for files
with names that end in ``plugin.so`` (e.g. ``helloplugin.so``) and will
try to load the contained plugins automatically at start-up. For
plugins that are loaded this way, the behavior of LAMMPS should be
identical to a binary where the corresponding code was compiled in
statically as a package.
From the programmer perspective this can work because of the object From the programmer perspective this can work because of the object
oriented design of LAMMPS where all pair style commands are derived from oriented design of LAMMPS where all pair style commands are derived from
@ -65,19 +74,18 @@ Members of ``lammpsplugin_t``
* - handle * - handle
- Pointer to the open DSO file handle - Pointer to the open DSO file handle
Only one of the three alternate creator entries can be used at a time Only one of the two alternate creator entries can be used at a time and
and which of those is determined by the style of plugin. The which of those is determined by the style of plugin. The "creator.v1"
"creator.v1" element is for factory functions of supported styles element is for factory functions of supported styles computing forces
computing forces (i.e. command, pair, bond, angle, dihedral, or (i.e. pair, bond, angle, dihedral, or improper styles) or command styles
improper styles) and the function takes as single argument the pointer and the function takes as single argument the pointer to the LAMMPS
to the LAMMPS instance. The factory function is cast to the instance. The factory function is cast to the ``lammpsplugin_factory1``
``lammpsplugin_factory1`` type before assignment. The "creator.v2" type before assignment. The "creator.v2" element is for factory
element is for factory functions creating an instance of a fix, compute, functions creating an instance of a fix, compute, or region style and
or region style and takes three arguments: a pointer to the LAMMPS takes three arguments: a pointer to the LAMMPS instance, an integer with
instance, an integer with the length of the argument list and a ``char the length of the argument list and a ``char **`` pointer to the list of
**`` pointer to the list of arguments. The factory function pointer arguments. The factory function pointer needs to be cast to the
needs to be cast to the ``lammpsplugin_factory2`` type before ``lammpsplugin_factory2`` type before assignment.
assignment.
Pair style example Pair style example
^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^
@ -249,3 +257,8 @@ by ``#ifdef PAIR_CLASS`` is not needed, since the mapping of the class
name to the style name is done by the plugin registration function with name to the style name is done by the plugin registration function with
the information from the ``lammpsplugin_t`` struct. It may be included the information from the ``lammpsplugin_t`` struct. It may be included
in case the new code is intended to be later included in LAMMPS directly. in case the new code is intended to be later included in LAMMPS directly.
A plugin may be registered under an existing style name. In that case
the plugin will override the existing code. This can be used to modify
the behavior of existing styles or to debug new versions of them without
having to re-compile or re-install all of LAMMPS.

2
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@ -396,7 +396,7 @@ A typical code segment would look like this:
---------- ----------
.. file-reader-classes: .. _file-reader-classes:
File reader classes File reader classes
------------------- -------------------

3
doc/src/Install_git.rst
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@ -165,5 +165,4 @@ changed. How to do this depends on the build system you are using.
URL "git@github.com:lammps/lammps.git". URL "git@github.com:lammps/lammps.git".
The LAMMPS GitHub project is currently managed by Axel Kohlmeyer The LAMMPS GitHub project is currently managed by Axel Kohlmeyer
(Temple U, akohlmey at gmail.com) and Richard Berger (Temple U, (Temple U, akohlmey at gmail.com).
richard.berger at temple.edu).

17
doc/src/Modify.rst
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@ -1,16 +1,17 @@
Modifying & extending LAMMPS Modifying & extending LAMMPS
**************************** ****************************
LAMMPS is designed in a modular fashion so as to be easy to modify and LAMMPS is designed in a modular fashion and to be easy to modify or
extend with new functionality. In fact, about 95% of its source code extend with new functionality. In fact, about 95% of its source code
is add-on files. These doc pages give basic instructions on how to do are optional. The following pages give basic instructions on what
this. is required when adding new styles of different kinds to LAMMPS.
If you add a new feature to LAMMPS and think it will be of interest to If you add a new feature to LAMMPS and think it will be of general
general users, we encourage you to submit it for inclusion in LAMMPS interest to other users, we encourage you to submit it for inclusion in
as a pull request on our `GitHub site <https://github.com/lammps/lammps>`_, LAMMPS as a pull request on our `GitHub site
after reading about :doc:`how to prepare your code for submission <Modify_contribute>` <https://github.com/lammps/lammps>`_, after reading about :doc:`how to
and :doc:`the style requirements and recommendations <Modify_style>`. prepare your code for submission <Modify_contribute>` and :doc:`the
style requirements and recommendations <Modify_style>`.
.. toctree:: .. toctree::
:maxdepth: 1 :maxdepth: 1

15
doc/src/Modify_overview.rst
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@ -1,13 +1,14 @@
Overview Overview
======== ========
The best way to add a new feature to LAMMPS is to find a similar The best way to add a new feature to LAMMPS is to find a similar feature
feature and look at the corresponding source and header files to figure and look at the corresponding source and header files to figure out what
out what it does. You will need some knowledge of C++ to be able to it does. You will need some knowledge of C++ to be able to understand
understand the high-level structure of LAMMPS and its class the high-level structure of LAMMPS and its class organization, but
organization, but functions (class methods) that do actual functions (class methods) that do actual computations are mostly written
computations are written in vanilla C-style code and operate on simple in C-style code and operate on simple C-style data structures (vectors
C-style data structures (vectors and arrays). and arrays). A high-level overview of the programming style choices in
LAMMPS is :doc:`given elsewhere <Developer_code_design>`.
Most of the new features described on the :doc:`Modify <Modify>` doc Most of the new features described on the :doc:`Modify <Modify>` doc
page require you to write a new C++ derived class (except for exceptions page require you to write a new C++ derived class (except for exceptions

17
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@ -250,9 +250,11 @@ keep the code readable to programmers that have limited C++ programming
experience. C++ constructs are acceptable when they help improving the experience. C++ constructs are acceptable when they help improving the
readability and reliability of the code, e.g. when using the readability and reliability of the code, e.g. when using the
`std::string` class instead of manipulating pointers and calling the `std::string` class instead of manipulating pointers and calling the
string functions of the C library. In addition and number of convenient string functions of the C library. In addition a collection of
:doc:`utility functions and classes <Developer_utils>` for recurring convenient :doc:`utility functions and classes <Developer_utils>` for
tasks are provided. recurring tasks and a collection of
:doc:`platform neutral functions <Developer_platform>` for improved
portability are provided.
Included Fortran code has to be compatible with the Fortran 2003 Included Fortran code has to be compatible with the Fortran 2003
standard. Python code must be compatible with Python 3.5. Large parts standard. Python code must be compatible with Python 3.5. Large parts
@ -261,10 +263,11 @@ compatible with Python 2.7. Compatibility with Python 2.7 is
desirable, but compatibility with Python 3.5 is **required**. desirable, but compatibility with Python 3.5 is **required**.
Compatibility with these older programming language standards is very Compatibility with these older programming language standards is very
important to maintain portability, especially with HPC cluster important to maintain portability and availability of LAMMPS on many
environments, which tend to be running older software stacks and LAMMPS platforms. This applies especially to HPC cluster environments, which
users may be required to use those older tools or not have the option to tend to be running older software stacks and LAMMPS users may be
install newer compilers. required to use those older tools for access to advanced hardware
features or not have the option to install newer compilers or libraries.
Programming conventions (varied) Programming conventions (varied)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

7
doc/src/Packages_details.rst
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@ -9,7 +9,7 @@ gives links to documentation, example scripts, and pictures/movies (if
available) that illustrate use of the package. available) that illustrate use of the package.
The majority of packages can be included in a LAMMPS build with a The majority of packages can be included in a LAMMPS build with a
single setting (``-D PGK_<NAME>=on`` for CMake) or command single setting (``-D PKG_<NAME>=on`` for CMake) or command
(``make yes-<name>`` for make). See the :doc:`Build package <Build_package>` (``make yes-<name>`` for make). See the :doc:`Build package <Build_package>`
page for more info. A few packages may require additional steps; page for more info. A few packages may require additional steps;
this is indicated in the descriptions below. The :doc:`Build extras <Build_extras>` this is indicated in the descriptions below. The :doc:`Build extras <Build_extras>`
@ -2154,6 +2154,11 @@ A :doc:`plugin <plugin>` command that can load and unload several
kind of styles in LAMMPS from shared object files at runtime without kind of styles in LAMMPS from shared object files at runtime without
having to recompile and relink LAMMPS. having to recompile and relink LAMMPS.
When the environment variable ``LAMMPS_PLUGIN_PATH`` is set, then LAMMPS
will search the directory (or directories) listed in this path for files
with names that end in ``plugin.so`` (e.g. ``helloplugin.so``) and will
try to load the contained plugins automatically at start-up.
**Authors:** Axel Kohlmeyer (Temple U) **Authors:** Axel Kohlmeyer (Temple U)
**Supporting info:** **Supporting info:**

118
doc/src/Python_install.rst
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@ -25,11 +25,10 @@ Installing the LAMMPS Python Module and Shared Library
====================================================== ======================================================
Making LAMMPS usable within Python and vice versa requires putting the Making LAMMPS usable within Python and vice versa requires putting the
LAMMPS Python package (``lammps``) into a location where the LAMMPS Python package (``lammps``) into a location where the Python
Python interpreter can find it and installing the LAMMPS shared library interpreter can find it and installing the LAMMPS shared library into a
into a folder that the dynamic loader searches or inside of the installed folder that the dynamic loader searches or inside of the installed
``lammps`` package folder. There are multiple ways to achieve ``lammps`` package folder. There are multiple ways to achieve this.
this.
#. Do a full LAMMPS installation of libraries, executables, selected #. Do a full LAMMPS installation of libraries, executables, selected
headers, documentation (if enabled), and supporting files (only headers, documentation (if enabled), and supporting files (only
@ -159,38 +158,52 @@ this.
make install-python make install-python
This will try to install (only) the shared library and the Python This will try to build a so-called (binary) 'wheel', a compressed
package into a system folder and if that fails (due to missing binary python package and then install it with the python package
write permissions) will instead do the installation to a user manager 'pip'. Installation will be attempted into a system-wide
folder under ``$HOME/.local``. For a system-wide installation you ``site-packages`` folder and if that fails into the corresponding
folder in the user's home directory. For a system-wide installation you
would have to gain superuser privilege, e.g. though ``sudo`` would have to gain superuser privilege, e.g. though ``sudo``
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ +------------------------+----------------------------------------------------------+-------------------------------------------------------------+
| File | Location | Notes | | File | Location | Notes |
+========================+=================================================================+=============================================================+ +========================+==========================================================+=============================================================+
| LAMMPS Python package | * ``$HOME/.local/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | | LAMMPS Python package | * ``$HOME/.local/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| | * ``$HOME/.local/lib64/pythonX.Y/site-packages/lammps`` (64bit) | | +------------------------+----------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS shared library | * ``$HOME/.local/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| LAMMPS shared library | * ``$HOME/.local/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | +------------------------+----------------------------------------------------------+-------------------------------------------------------------+
| | * ``$HOME/.local/lib64/pythonX.Y/site-packages/lammps`` (64bit) | |
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+
For a system-wide installation those folders would then become. For a system-wide installation those folders would then become.
+------------------------+---------------------------------------------------------+-------------------------------------------------------------+ +------------------------+-------------------------------------------------+-------------------------------------------------------------+
| File | Location | Notes | | File | Location | Notes |
+========================+=========================================================+=============================================================+ +========================+=================================================+=============================================================+
| LAMMPS Python package | * ``/usr/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | | LAMMPS Python package | * ``/usr/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| | * ``/usr/lib64/pythonX.Y/site-packages/lammps`` (64bit) | | +------------------------+-------------------------------------------------+-------------------------------------------------------------+
+------------------------+---------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS shared library | * ``/usr/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| LAMMPS shared library | * ``/usr/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | +------------------------+-------------------------------------------------+-------------------------------------------------------------+
| | * ``/usr/lib64/pythonX.Y/site-packages/lammps`` (64bit) | |
+------------------------+---------------------------------------------------------+-------------------------------------------------------------+
No environment variables need to be set for those, as those No environment variables need to be set for those, as those
folders are searched by default by Python or the LAMMPS Python folders are searched by default by Python or the LAMMPS Python
package. package.
.. versionchanged:: TBD
.. note::
If there is an existing installation of the LAMMPS python
module, ``make install-python`` will try to update it.
However, that will fail if the older version of the module
was installed by LAMMPS versions until 17Feb2022. Those
were using the distutils package, which does not create a
"manifest" that allows a clean uninstall. The ``make
install-python`` command will always produce a
lammps-<version>-<python>-<abi>-<os>-<arch>.whl file (the
'wheel'). And this file can be later installed directly with
``python -m pip install <wheel file>.whl`` without having to
type ``make install-python`` again and repeating the build
step, too.
For the traditional make process you can override the python For the traditional make process you can override the python
version to version x.y when calling ``make`` with version to version x.y when calling ``make`` with
``PYTHON=pythonX.Y``. For a CMake based compilation this choice ``PYTHON=pythonX.Y``. For a CMake based compilation this choice
@ -201,16 +214,12 @@ this.
.. code-block:: bash .. code-block:: bash
$ python install.py -p <python package> -l <shared library> -v <version.h file> [-d <pydir>] $ python install.py -p <python package> -l <shared library> [-n]
* The ``-p`` flag points to the ``lammps`` Python package folder to be installed, * The ``-p`` flag points to the ``lammps`` Python package folder to be installed,
* the ``-l`` flag points to the LAMMPS shared library file to be installed, * the ``-l`` flag points to the LAMMPS shared library file to be installed,
* the ``-v`` flag points to the ``version.h`` file in the LAMMPS source * and the optional ``-n`` instructs the script to only build a wheel file
* and the optional ``-d`` flag to a custom (legacy) installation folder but not attempt to install it.
If you use a legacy installation folder, you will need to set your
``PYTHONPATH`` and ``LD_LIBRARY_PATH`` (and/or ``DYLD_LIBRARY_PATH``) environment
variables accordingly as explained in the description for "In place use".
.. tab:: Virtual environment .. tab:: Virtual environment
@ -257,32 +266,29 @@ this.
package and the shared library file are installed into the package and the shared library file are installed into the
following locations: following locations:
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
| File | Location | Notes | | File | Location | Notes |
+========================+=================================================================+=============================================================+ +========================+========================================================+=============================================================+
| LAMMPS Python Module | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | | LAMMPS Python Module | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| | * ``$VIRTUAL_ENV/lib64/pythonX.Y/site-packages/lammps`` (64bit) | | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS shared library | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| LAMMPS shared library | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
| | * ``$VIRTUAL_ENV/lib64/pythonX.Y/site-packages/lammps`` (64bit) | |
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+
If you do a full installation (CMake only) with "install", this If you do a full installation (CMake only) with "install", this
leads to the following installation locations: leads to the following installation locations:
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
| File | Location | Notes | | File | Location | Notes |
+========================+=================================================================+=============================================================+ +========================+========================================================+=============================================================+
| LAMMPS Python Module | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` (32bit) | ``X.Y`` depends on the installed Python version | | LAMMPS Python Module | * ``$VIRTUAL_ENV/lib/pythonX.Y/site-packages/lammps`` | ``X.Y`` depends on the installed Python version |
| | * ``$VIRTUAL_ENV/lib64/pythonX.Y/site-packages/lammps`` (64bit) | | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS shared library | * ``$VIRTUAL_ENV/lib/`` (32bit) | Set shared loader environment variable to this path |
| LAMMPS shared library | * ``$VIRTUAL_ENV/lib/`` (32bit) | Set shared loader environment variable to this path | | | * ``$VIRTUAL_ENV/lib64/`` (64bit) | (see below for more info on this) |
| | * ``$VIRTUAL_ENV/lib64/`` (64bit) | (see below for more info on this) | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS executable | * ``$VIRTUAL_ENV/bin/`` | |
| LAMMPS executable | * ``$VIRTUAL_ENV/bin/`` | | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+ | LAMMPS potential files | * ``$VIRTUAL_ENV/share/lammps/potentials/`` | Set ``LAMMPS_POTENTIALS`` environment variable to this path |
| LAMMPS potential files | * ``$VIRTUAL_ENV/share/lammps/potentials/`` | Set ``LAMMPS_POTENTIALS`` environment variable to this path | +------------------------+--------------------------------------------------------+-------------------------------------------------------------+
+------------------------+-----------------------------------------------------------------+-------------------------------------------------------------+
In that case you need to modify the ``$HOME/myenv/bin/activate`` In that case you need to modify the ``$HOME/myenv/bin/activate``
script in a similar fashion you need to update your script in a similar fashion you need to update your

4
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@ -247,7 +247,6 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`pe/tally <compute_tally>` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`pe/tally <compute_tally>` - potential energy between two groups of atoms via the tally callback mechanism
* :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom * :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom
* :doc:`pressure <compute_pressure>` - total pressure and pressure tensor * :doc:`pressure <compute_pressure>` - total pressure and pressure tensor
* :doc:`pressure/cylinder <compute_pressure_cylinder>` - pressure tensor in cylindrical coordinates
* :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field * :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field
* :doc:`property/atom <compute_property_atom>` - convert atom attributes to per-atom vectors/arrays * :doc:`property/atom <compute_property_atom>` - convert atom attributes to per-atom vectors/arrays
* :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes * :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes
@ -290,8 +289,11 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`sph/t/atom <compute_sph_t_atom>` - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms * :doc:`sph/t/atom <compute_sph_t_atom>` - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms
* :doc:`spin <compute_spin>` - magnetic quantities for a system of atoms having spins * :doc:`spin <compute_spin>` - magnetic quantities for a system of atoms having spins
* :doc:`stress/atom <compute_stress_atom>` - stress tensor for each atom * :doc:`stress/atom <compute_stress_atom>` - stress tensor for each atom
* :doc:`stress/cartesian <compute_stress_profile>` - stress tensor in cartesian coordinates
* :doc:`stress/cylinder <compute_stress_profile>` - stress tensor in cylindrical coordinates
* :doc:`stress/mop <compute_stress_mop>` - normal components of the local stress tensor using the method of planes * :doc:`stress/mop <compute_stress_mop>` - normal components of the local stress tensor using the method of planes
* :doc:`stress/mop/profile <compute_stress_mop>` - profile of the normal components of the local stress tensor using the method of planes * :doc:`stress/mop/profile <compute_stress_mop>` - profile of the normal components of the local stress tensor using the method of planes
* :doc:`stress/spherical <compute_stress_profile>` - stress tensor in spherical coordinates
* :doc:`stress/tally <compute_tally>` - stress between two groups of atoms via the tally callback mechanism * :doc:`stress/tally <compute_tally>` - stress between two groups of atoms via the tally callback mechanism
* :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>` - per-atom chemical concentration of a specified species for each tDPD particle * :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>` - per-atom chemical concentration of a specified species for each tDPD particle
* :doc:`temp <compute_temp>` - temperature of group of atoms * :doc:`temp <compute_temp>` - temperature of group of atoms

9
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@ -23,11 +23,10 @@ Examples
Description Description
""""""""""" """""""""""
Define a computation that calculates the translational momentum Define a computation that calculates the translational momentum *p*
of a group of particles. of a group of particles. It is computed as the sum :math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i`
over all particles in the compute group, where *m* and *v* are
The momentum of each particles is computed as m v, where m and v are the mass and velocity vector of the particle, respectively.
the mass and velocity of the particle.
Output info Output info
""""""""""" """""""""""

88
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@ -1,88 +0,0 @@
.. index:: compute pressure/cylinder
compute pressure/cylinder command
=================================
Syntax
""""""
.. parsed-literal::
compute ID group-ID pressure/cylinder zlo zhi Rmax bin_width
* ID, group-ID are documented in :doc:`compute <compute>` command
* pressure/cylinder = style name of this compute command
* zlo = minimum z-boundary for cylinder
* zhi = maximum z-boundary for cylinder
* Rmax = maximum radius to perform calculation to
* bin_width = width of radial bins to use for calculation
Examples
""""""""
.. code-block:: LAMMPS
compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25
Description
"""""""""""
Define a computation that calculates the pressure tensor of a system in
cylindrical coordinates, as discussed in :ref:`(Addington) <Addington1>`.
This is useful for systems with a single axis of rotational symmetry,
such as cylindrical micelles or carbon nanotubes. The compute splits the
system into radial, cylindrical-shell-type bins of width bin_width,
centered at x=0,y=0, and calculates the radial (P_rhorho), azimuthal
(P_phiphi), and axial (P_zz) components of the configurational pressure
tensor. The local density is also calculated for each bin, so that the
true pressure can be recovered as P_kin+P_conf=density\*k\*T+P_conf. The
output is a global array with 5 columns; one each for bin radius, local
number density, P_rhorho, P_phiphi, and P_zz. The number of rows is
governed by the values of Rmax and bin_width. Pressure tensor values are
output in pressure units.
Output info
"""""""""""
This compute calculates a global array with 5 columns and Rmax/bin_width
rows. The output columns are: R (distance units), number density (inverse
volume units), configurational radial pressure (pressure units),
configurational azimuthal pressure (pressure units), and configurational
axial pressure (pressure units).
The values calculated by this compute are
"intensive". The pressure values will be in pressure
:doc:`units <units>`. The number density values will be in
inverse volume :doc:`units <units>`.
Restrictions
""""""""""""
This compute currently calculates the pressure tensor contributions
for pair styles only (i.e. no bond, angle, dihedral, etc. contributions
and in the presence of bonded interactions, the result will be incorrect
due to exclusions for special bonds) and requires pairwise force
calculations not available for most many-body pair styles. K-space
calculations are also excluded. Note that this pressure compute outputs
the configurational terms only; the kinetic contribution is not included
and may be calculated from the number density output by P_kin=density\*k\*T.
This compute is part of the EXTRA-COMPUTE package. It is only enabled
if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
Related commands
""""""""""""""""
:doc:`compute temp <compute_temp>`, :doc:`compute stress/atom <compute_stress_atom>`,
:doc:`thermo_style <thermo_style>`,
Default
"""""""
none
----------
.. _Addington1:
**(Addington)** Addington, Long, Gubbins, J Chem Phys, 149, 084109 (2018).

38
doc/src/compute_sna_atom.rst
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@ -33,7 +33,7 @@ Syntax
* R_1, R_2,... = list of cutoff radii, one for each type (distance units) * R_1, R_2,... = list of cutoff radii, one for each type (distance units)
* w_1, w_2,... = list of neighbor weights, one for each type * w_1, w_2,... = list of neighbor weights, one for each type
* zero or more keyword/value pairs may be appended * zero or more keyword/value pairs may be appended
* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag*
.. parsed-literal:: .. parsed-literal::
@ -56,6 +56,12 @@ Syntax
*wselfallflag* value = *0* or *1* *wselfallflag* value = *0* or *1*
*0* = self-contribution only for element of central atom *0* = self-contribution only for element of central atom
*1* = self-contribution for all elements *1* = self-contribution for all elements
*bikflag* value = *0* or *1* (only implemented for compute snap)
*0* = per-atom bispectrum descriptors are summed over atoms
*1* = per-atom bispectrum descriptors are not summed over atoms
*switchinnerflag* values = *rinnerlist* *drinnerlist*
*rinnerlist* = *ntypes* values of rinner (distance units)
*drinnerlist* = *ntypes* values of drinner (distance units)
Examples Examples
"""""""" """"""""
@ -67,6 +73,7 @@ Examples
compute vb all sna/atom 1.4 0.95 6 2.0 1.0 compute vb all sna/atom 1.4 0.95 6 2.0 1.0
compute snap all snap 1.4 0.95 6 2.0 1.0 compute snap all snap 1.4 0.95 6 2.0 1.0
compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1 compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1
compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1.1 1.3 0.5 0.6
Description Description
""""""""""" """""""""""
@ -296,6 +303,35 @@ This option is typically used in conjunction with the *chem* keyword,
and LAMMPS will generate a warning if both *chem* and *bnormflag* and LAMMPS will generate a warning if both *chem* and *bnormflag*
are not both set or not both unset. are not both set or not both unset.
The keyword *bikflag* determines whether or not to expand the bispectrum
rows of the global array returned by compute snap. If *bikflag* is set
to *1* then the bispectrum row, which is typically the per-atom bispectrum
descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus,
the resulting bispectrum rows are :math:`B_{i,k}` instead of just
:math:`B_k`. In this case, the entries in the final column for these rows
are set to zero.
The keyword *switchinnerflag* activates an additional radial switching
function similar to :math:`f_c(r)` above, but acting to switch off
smoothly contributions from neighbor atoms at short separation distances.
This is useful when SNAP is used in combination with a simple
repulsive potential. The keyword is followed by the *ntypes*
values for :math:`r_{inner}` and the *ntypes*
values for :math:`\Delta r_{inner}`. For a neighbor atom at
distance :math:`r`, its contribution is scaled by a multiplicative
factor :math:`f_{inner}(r)` defined as follows:
.. math::
= & 0, r \leq r_{inner} \\
f_{inner}(r) = & \frac{1}{2}(1 - \cos(\pi \frac{r-r_{inner}}{\Delta r_{inner}})), r_{inner} < r \leq r_{inner} + \Delta r_{inner} \\
= & 1, r > r_{inner} + \Delta r_{inner}
The values of :math:`r_{inner}` and :math:`\Delta r_{inner}` are
the arithmetic means of the values for the central atom of type I
and the neighbor atom of type J.
.. note:: .. note::
If you have a bonded system, then the settings of :doc:`special_bonds If you have a bonded system, then the settings of :doc:`special_bonds

25
doc/src/compute_stress_mop.rst
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@ -68,7 +68,19 @@ configurational stress (conf), and/or total stress (total).
NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID. NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID.
NOTE 2: The local stress does not include any Lennard-Jones tail NOTE 2: The local stress does not include any Lennard-Jones tail
corrections to the pressure added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the global system pressure. corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
command, since those are contributions to the global system pressure.
NOTE 3: The local stress profile generated by compute *stress/mop/profile*
is similar to that obtained by compute
:doc:`stress/cartesian <compute_stress_profile>`.
A key difference
is that compute *stress/mop/profile* considers particles
crossing a set of planes,
while compute *stress/cartesian* computes averages for a set of
small volumes. More information
on the similarities and differences can be found in
:ref:`(Ikeshoji)<Ikeshoji2>`.
Output info Output info
""""""""""" """""""""""
@ -87,7 +99,10 @@ and stress_dir,z.
The values are in pressure :doc:`units <units>`. The values are in pressure :doc:`units <units>`.
The values produced by this compute can be accessed by various :doc:`output commands <Howto_output>`. For instance, the results can be written to a file using the :doc:`fix ave/time <fix_ave_time>` command. Please see the example in the examples/PACKAGES/mop folder. The values produced by this compute can be accessed by various :doc:`output commands <Howto_output>`.
For instance, the results can be written to a file using the
:doc:`fix ave/time <fix_ave_time>` command. Please see the example
in the examples/PACKAGES/mop folder.
Restrictions Restrictions
"""""""""""" """"""""""""
@ -107,7 +122,7 @@ intra-molecular interactions, and long range (kspace) interactions.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`compute stress/atom <compute_stress_atom>` :doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute stress/cartesian <compute_stress_profile>`, :doc:`compute stress/cylinder <compute_stress_profile>`, :doc:`compute stress/spherical <compute_stress_profile>`
Default Default
""""""" """""""
@ -120,3 +135,7 @@ none
**(Todd)** B. D. Todd, Denis J. Evans, and Peter J. Daivis: "Pressure tensor for inhomogeneous fluids", **(Todd)** B. D. Todd, Denis J. Evans, and Peter J. Daivis: "Pressure tensor for inhomogeneous fluids",
Phys. Rev. E 52, 1627 (1995). Phys. Rev. E 52, 1627 (1995).
.. _Ikeshoji3:
**(Ikeshoji)** Ikeshoji, Hafskjold, Furuholt, Mol Sim, 29, 101-109, (2003).

165
doc/src/compute_stress_profile.rst Normal file
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@ -0,0 +1,165 @@
.. index:: compute stress/cartesian
.. index:: compute stress/cylinder
.. index:: compute stress/spherical
compute stress/cartesian command
==================================
compute stress/cylinder command
=================================
compute stress/spherical command
==================================
Syntax
""""""
.. parsed-literal::
compute ID group-ID style args
* ID, group-ID are documented in :doc:`compute <compute>` command
* style = stress/cartesian or stress/spherical or stress/cylinder
* args = argument specific to the compute style
.. parsed-literal::
*stress/cartesian* args = dim bin_width
dim = x, y, or z. One or two dim/bin_width pairs may be appended
bin_width = width of the bin
*stress/cylinder* args = zlo zh Rmax bin_width keyword
zlo = minimum z-boundary for cylinder
zhi = maximum z-boundary for cylinder
Rmax = maximum radius to perform calculation to
bin_width = width of radial bins to use for calculation
keyword = ke (zero or one can be specified)
ke = yes or no
*stress/spherical*
x0, y0, z0 = origin of the spherical coordinate system
bin_width = width of spherical shells
Rmax = maximum radius of spherical shells
Examples
""""""""
.. code-block:: LAMMPS
compute 1 all stress/cartesian x 0.1
compute 1 all stress/cartesian y 0.25 z 0.1
compute 1 all stress/cylinder -10.0 10.0 15.0 0.25
compute 1 all stress/cylinder -10.0 10.0 15.0 0.25 ke no
compute 1 all stress/spherical 0 0 0 0.1 10
Description
"""""""""""
Compute *stress/cartesian*, compute *stress/cylinder*, and compute
*stress/spherical* define computations that calculate profiles of the
diagonal components of the local stress tensor in the specified
coordinate system. The stress tensor is split into a kinetic
contribution :math:`P^k` and a virial contribution :math:`P^v`. The sum
gives the total stress tensor :math:`P = P^k+P^v`. These computes can
for example be used to calculate the diagonal components of the local
stress tensor of interfaces with flat, cylindrical, or spherical
symmetry. These computes obeys momentum balance through fluid
interfaces. They use the Irving-Kirkwood contour, which is the straight
line between particle pairs.
The *stress/cartesian* computes the stress profile along one or two
Cartesian coordinates, as described in :ref:`(Ikeshoji)<Ikeshoji2>`. The
compute *stress/cylinder* computes the stress profile along the
radial direction in cylindrical coordinates, as described in
:ref:`(Addington)<Addington1>`. The compute *stress/spherical*
computes the stress profile along the radial direction in spherical
coordinates, as described in :ref:`(Ikeshoji)<Ikeshoji2>`.
Output info
"""""""""""
The output columns for *stress/cartesian* are the position of the
center of the local volume in the first and second dimensions, number
density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`,
:math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8
columns when one dimension is specified and 9 columns when two
dimensions are specified. The number of bins/rows are
(L1/bin_width1)*(L2/bin_width2), L1 and L2 are the sizes of the
simulation box in the specified dimensions, and bin_width1 and
bin_width2 are the specified bin widths. When only one dimension is
specified the number of bins/rows are L1/bin_width.
The default output columns for *stress/cylinder* are the radius to the
center of the cylindrical shell, number density, :math:`P^k_{rr}`,
:math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`,
:math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is
set to no, the kinetic contributions are not calculated, and
consequently there are only 5 columns the radius to the center of the
cylindrical shell, number density, :math:`P^v_{rr}`,
:math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are
Rmax/bin_width.
The output columns for *stress/spherical* are the radius to the center
of the spherical shell, number density, :math:`P^k_{rr}`,
:math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`,
:math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8
columns and the number of bins/rows are Rmax/bin_width.
This array can be output with :doc:`fix ave/time <fix_ave_time>`,
.. code-block:: LAMMPS
compute p all stress/cartesian x 0.1
fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector
The values calculated by this compute are "intensive". The stress
values will be in pressure :doc:`units <units>`. The number density
values are in inverse volume :doc:`units <units>`.
NOTE 1: The local stress does not include any Lennard-Jones tail
corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
command, since those are contributions to the global system pressure.
NOTE 2: The local stress profiles generated by these computes are
similar to those obtained by the
:doc:`method-of-planes (MOP) <compute_stress_mop>`.
A key difference
is that compute `stress/mop/profile <compute_stress_mop>`
considers particles crossing a set of planes, while
*stress/cartesian* computes averages for a set of small volumes.
More information on the similarities and differences can be found in
:ref:`(Ikeshoji)<Ikeshoji2>`.
Restrictions
""""""""""""
These computes calculate the stress tensor contributions for pair
styles only (i.e. no bond, angle, dihedral, etc. contributions, and in
the presence of bonded interactions, the result will be incorrect due to
exclusions for special bonds) and requires pairwise force calculations
not available for most many-body pair styles. K-space calculations are
also excluded.
These computes are part of the EXTRA-COMPUTE package. They are only
enabled if LAMMPS was built with that package. See the :doc:`Build
package <Build_package>` doc page for more info.
Related commands
""""""""""""""""
:doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute stress/mop/profile <compute_stress_mop>`
Default
"""""""
The keyword default for ke in style *stress/cylinder* is yes.
----------
.. _Ikeshoji2:
**(Ikeshoji)** Ikeshoji, Hafskjold, Furuholt, Mol Sim, 29, 101-109, (2003).
.. _Addington1:
**(Addington)** Addington, Long, Gubbins, J Chem Phys, 149, 084109 (2018).

60
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@ -31,7 +31,7 @@ Syntax
compute ID group-ID style group2-ID compute ID group-ID style group2-ID
* ID, group-ID are documented in :doc:`compute <compute>` command * ID, group-ID are documented in :doc:`compute <compute>` command
* style = *force/tally* or *heat/flux/tally* or *heat/flux/virial/tally* or * or *pe/tally* or *pe/mol/tally* or *stress/tally* * style = *force/tally* or *heat/flux/tally* or *heat/flux/virial/tally* or *pe/tally* or *pe/mol/tally* or *stress/tally*
* group2-ID = group ID of second (or same) group * group2-ID = group ID of second (or same) group
Examples Examples
@ -61,7 +61,7 @@ mechanism. Compute *pe/mol/tally* is one such style, that can
- through using this mechanism - separately tally intermolecular - through using this mechanism - separately tally intermolecular
and intramolecular energies. Something that would otherwise be and intramolecular energies. Something that would otherwise be
impossible without integrating this as a core functionality into impossible without integrating this as a core functionality into
the based classes of LAMMPS. the base classes of LAMMPS.
---------- ----------
@ -148,30 +148,38 @@ pairwise property computations.
Output info Output info
""""""""""" """""""""""
Compute *pe/tally* calculates a global scalar (the energy) and a per - Compute *pe/tally* calculates a global scalar (the energy) and a per
atom scalar (the contributions of the single atom to the global atom scalar (the contributions of the single atom to the global
scalar). Compute *pe/mol/tally* calculates a global 4-element vector scalar).
containing (in this order): *evdwl* and *ecoul* for intramolecular pairs
and *evdwl* and *ecoul* for intermolecular pairs. Since molecules are - Compute *pe/mol/tally* calculates a global 4-element vector containing
identified by their molecule IDs, the partitioning does not have to be (in this order): *evdwl* and *ecoul* for intramolecular pairs and
related to molecules, but the energies are tallied into the respective *evdwl* and *ecoul* for intermolecular pairs. Since molecules are
slots depending on whether the molecule IDs of a pair are the same or identified by their molecule IDs, the partitioning does not have to be
different. Compute *force/tally* calculates a global scalar (the force related to molecules, but the energies are tallied into the respective
magnitude) and a per atom 3-element vector (force contribution from slots depending on whether the molecule IDs of a pair are the same or
each atom). Compute *stress/tally* calculates a global scalar different.
(average of the diagonal elements of the stress tensor) and a per atom
vector (the 6 elements of stress tensor contributions from the - Compute *force/tally* calculates a global scalar (the force magnitude)
individual atom). As in :doc:`compute heat/flux <compute_heat_flux>`, and a per atom 3-element vector (force contribution from each atom).
compute *heat/flux/tally* calculates a global vector of length 6,
where the first 3 components are the :math:`x`, :math:`y`, :math:`z` - Compute *stress/tally* calculates a global scalar
components of the full heat flow vector, (average of the diagonal elements of the stress tensor) and a per atom
and the next 3 components are the corresponding components vector (the 6 elements of stress tensor contributions from the
of just the convective portion of the flow, i.e. the individual atom).
first term in the equation for :math:`\mathbf{Q}`.
Compute *heat/flux/virial/tally* calculates a global scalar (heat flow) - As in :doc:`compute heat/flux <compute_heat_flux>`,
and a per atom 3-element vector compute *heat/flux/tally* calculates a global vector of length 6,
(contribution to the force acting over atoms in the first group where the first 3 components are the :math:`x`, :math:`y`, :math:`z`
from individual atoms in both groups). components of the full heat flow vector,
and the next 3 components are the corresponding components
of just the convective portion of the flow, i.e. the
first term in the equation for :math:`\mathbf{Q}`.
- Compute *heat/flux/virial/tally* calculates a global scalar (heat flow)
and a per atom 3-element vector
(contribution to the force acting over atoms in the first group
from individual atoms in both groups).
Both the scalar and vector values calculated by this compute are Both the scalar and vector values calculated by this compute are
"extensive". "extensive".

2
doc/src/fix.rst
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@ -240,8 +240,6 @@ accelerated styles exist.
* :doc:`latte <fix_latte>` - wrapper on LATTE density-functional tight-binding code * :doc:`latte <fix_latte>` - wrapper on LATTE density-functional tight-binding code
* :doc:`lb/fluid <fix_lb_fluid>` - * :doc:`lb/fluid <fix_lb_fluid>` -
* :doc:`lb/momentum <fix_lb_momentum>` - * :doc:`lb/momentum <fix_lb_momentum>` -
* :doc:`lb/pc <fix_lb_pc>` -
* :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` -
* :doc:`lb/viscous <fix_lb_viscous>` - * :doc:`lb/viscous <fix_lb_viscous>` -
* :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line * :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line
* :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization * :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization

40
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@ -266,50 +266,50 @@ For detailed exposition of the theory and algorithms please see:
.. _Wagner: .. _Wagner:
**(Wagner)** Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An **(Wagner)** Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An
atomistic-to-continuum coupling method for heat transfer in solids." atomistic-to-continuum coupling method for heat transfer in solids."
Special Issue of Computer Methods and Applied Mechanics (2008) Special Issue of Computer Methods and Applied Mechanics (2008)
197:3351. 197:3351.
.. _Zimmeman2004: .. _Zimmeman2004:
**(Zimmerman2004)** Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; **(Zimmerman2004)** Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE;
Klein, PA; Bammann, DJ, "Calculation of stress in atomistic Klein, PA; Bammann, DJ, "Calculation of stress in atomistic
simulation." Special Issue of Modelling and Simulation in Materials simulation." Special Issue of Modelling and Simulation in Materials
Science and Engineering (2004), 12:S319. Science and Engineering (2004), 12:S319.
.. _Zimmerman2010: .. _Zimmerman2010:
**(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A **(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A
material frame approach for evaluating continuum variables in material frame approach for evaluating continuum variables in
atomistic simulations." Journal of Computational Physics (2010), atomistic simulations." Journal of Computational Physics (2010),
229:2364. 229:2364.
.. _Templeton2010: .. _Templeton2010:
**(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application **(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application
of a field-based method to spatially varying thermal transport of a field-based method to spatially varying thermal transport
problems in molecular dynamics." Modelling and Simulation in problems in molecular dynamics." Modelling and Simulation in
Materials Science and Engineering (2010), 18:085007. Materials Science and Engineering (2010), 18:085007.
.. _Jones: .. _Jones:
**(Jones)** Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, **(Jones)** Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine,
JA, "Electron transport enhanced molecular dynamics for metals and JA, "Electron transport enhanced molecular dynamics for metals and
semi-metals." International Journal for Numerical Methods in semi-metals." International Journal for Numerical Methods in
Engineering (2010), 83:940. Engineering (2010), 83:940.
.. _Templeton2011: .. _Templeton2011:
**(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; **(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA;
Wong, BM, "A long-range electric field solver for molecular dynamics Wong, BM, "A long-range electric field solver for molecular dynamics
based on atomistic-to-continuum modeling." Journal of Chemical Theory based on atomistic-to-continuum modeling." Journal of Chemical Theory
and Computation (2011), 7:1736. and Computation (2011), 7:1736.
.. _Mandadapu: .. _Mandadapu:
**(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization **(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization
as a field variable from molecular dynamics simulations." Journal of as a field variable from molecular dynamics simulations." Journal of
Chemical Physics (2013), 139:054115. Chemical Physics (2013), 139:054115.
Please refer to the standard finite element (FE) texts, e.g. T.J.R Please refer to the standard finite element (FE) texts, e.g. T.J.R
Hughes " The finite element method ", Dover 2003, for the basics of FE Hughes " The finite element method ", Dover 2003, for the basics of FE

9
doc/src/fix_gcmc.rst
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@ -444,8 +444,15 @@ doc page for more info.
Do not set "neigh_modify once yes" or else this fix will never be Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required. called. Reneighboring is required.
Only usable for 3D simulations.
Can be run in parallel, but aspects of the GCMC part will not scale Can be run in parallel, but aspects of the GCMC part will not scale
well in parallel. Only usable for 3D simulations. well in parallel. Currently, molecule translations and rotations
are not supported with more than one MPI process.
It is still possible to do parallel molecule exchange without
translation and rotation moves by setting MC moves to zero
and/or by using the *mcmoves* keyword with *Pmoltrans* = *Pmolrotate* = 0 .
When using fix gcmc in combination with fix shake or fix rigid, When using fix gcmc in combination with fix shake or fix rigid,
only GCMC exchange moves are supported, so the argument only GCMC exchange moves are supported, so the argument

451
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@ -12,55 +12,63 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command * ID, group-ID are documented in :doc:`fix <fix>` command
* lb/fluid = style name of this fix command * lb/fluid = style name of this fix command
* nevery = update the lattice-Boltzmann fluid every this many timesteps * nevery = update the lattice-Boltzmann fluid every this many timesteps (should normally be 1)
* LBtype = 1 to use the standard finite difference LB integrator,
2 to use the LB integrator of :ref:`Ollila et al. <Ollila>`
* viscosity = the fluid viscosity (units of mass/(time\*length)). * viscosity = the fluid viscosity (units of mass/(time\*length)).
* density = the fluid density. * density = the fluid density.
* zero or more keyword/value pairs may be appended * zero or more keyword/value pairs may be appended
* keyword = *setArea* or *setGamma* or *scaleGamma* or *dx* or *dm* or *a0* or *noise* or *calcforce* or *trilinear* or *D3Q19* or *read_restart* or *write_restart* or *zwall_velocity* or *bodyforce* or *printfluid* * keyword = *dx* or *dm* or *noise* or *stencil* or *read_restart* or *write_restart* or *zwall_velocity* or *pressurebcx* or *bodyforce* or *D3Q19* or *dumpxdmf* or *dof* or *scaleGamma* or *a0* or *npits* or *wp* or *sw*
.. parsed-literal:: .. parsed-literal::
*setArea* values = type node_area
type = atom type (1-N)
node_area = portion of the surface area of the composite object associated with the particular atom type (used when the force coupling constant is set by default).
*setGamma* values = gamma
gamma = user set value for the force coupling constant.
*scaleGamma* values = type gammaFactor
type = atom type (1-N)
gammaFactor = factor to scale the *setGamma* gamma value by, for the specified atom type.
*dx* values = dx_LB = the lattice spacing. *dx* values = dx_LB = the lattice spacing.
*dm* values = dm_LB = the lattice-Boltzmann mass unit. *dm* values = dm_LB = the lattice-Boltzmann mass unit.
*a0* values = a_0_real = the square of the speed of sound in the fluid.
*noise* values = Temperature seed *noise* values = Temperature seed
Temperature = fluid temperature. Temperature = fluid temperature.
seed = random number generator seed (positive integer) seed = random number generator seed (positive integer)
*calcforce* values = N forcegroup-ID *stencil* values = 2 (trilinear stencil, the default), 3 (3-point immersed boundary stencil), or 4 (4-point Keys' interpolation stencil)
N = output the force and torque every N timesteps
forcegroup-ID = ID of the particle group to calculate the force and torque of
*trilinear* values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
*D3Q19* values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
*read_restart* values = restart file = name of the restart file to use to restart a fluid run. *read_restart* values = restart file = name of the restart file to use to restart a fluid run.
*write_restart* values = N = write a restart file every N MD timesteps. *write_restart* values = N = write a restart file every N MD timesteps.
*zwall_velocity* values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax). *zwall_velocity* values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
*pressurebcx* values = pgradav = imposes a pressure jump at the (periodic) x-boundary of pgradav*Lx*1000.
*bodyforce* values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid. *bodyforce* values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
*printfluid* values = N = print the fluid density and velocity at each grid point every N timesteps. *D3Q19* values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
*dumpxdmf* values = N file timeI
N = output the force and torque every N timesteps
file = output file name
timeI = 1 (use simulation time to index xdmf file), 0 (use output frame number to index xdmf file)
*dof* values = dof = specify the number of degrees of freedom for temperature calculation
*scaleGamma* values = type gammaFactor
type = atom type (1-N)
gammaFactor = factor to scale the *setGamma* gamma value by, for the specified atom type.
*a0* values = a_0_real = the square of the speed of sound in the fluid.
*npits* values = npits h_p l_p l_pp l_e
npits = number of pit regions
h_p = z-height of pit regions (floor to bottom of slit)
l_p = x-length of pit regions
l_pp = x-length of slit regions between consecutive pits
l_e = x-length of slit regions at ends
*wp* values = w_p = y-width of slit regions (defaults to full width if not present or if sw active)
*sw* values = none (turns on y-sidewalls (in xz plane) if npits option active)
Examples Examples
"""""""" """"""""
.. code-block:: LAMMPS .. code-block:: LAMMPS
fix 1 all lb/fluid 1 2 1.0 1.0 setGamma 13.0 dx 4.0 dm 10.0 calcforce sphere1 fix 1 all lb/fluid 1 1.0 0.0009982071 dx 1.2 dm 0.001
fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 trilinear noise 300.0 8979873 fix 1 all lb/fluid 1 1.0 0.0009982071 dx 1.2 dm 0.001 noise 300.0 2761
fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 dm 10.0 dumpxdmf 500 fflow 0 pressurebcx 0.01 npits 2 20 40 5 0 wp 30
Description Description
""""""""""" """""""""""
Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS Implement a lattice-Boltzmann fluid on a uniform mesh covering the
simulation domain. The MD particles described by *group-ID* apply a velocity LAMMPS simulation domain. Note that this fix was updated in 2021 and is
dependent force to the fluid. not backward compatible with the previous version. If you need the
previous version, please download an older version of LAMMPS. The MD
particles described by *group-ID* apply a velocity dependent force to
the fluid.
The lattice-Boltzmann algorithm solves for the fluid motion governed by The lattice-Boltzmann algorithm solves for the fluid motion governed by
the Navier Stokes equations, the Navier Stokes equations,
@ -86,28 +94,23 @@ respectively. Here, we have implemented
\sigma_{\alpha \beta} = -P_{\alpha \beta} = -\rho a_0 \delta_{\alpha \beta} \sigma_{\alpha \beta} = -P_{\alpha \beta} = -\rho a_0 \delta_{\alpha \beta}
with :math:`a_0` set to :math:`\frac{1}{3} \frac{dx}{dt}^2` by default. with :math:`a_0` set to :math:`\frac{1}{3} \frac{dx}{dt}^2` by default.
You should not normally need to change this default.
The algorithm involves tracking the time evolution of a set of partial The algorithm involves tracking the time evolution of a set of partial
distribution functions which evolve according to a velocity distribution functions which evolve according to a velocity discretized
discretized version of the Boltzmann equation, version of the Boltzmann equation,
.. math:: .. math::
\left(\partial_t + e_{i\alpha}\partial_{\alpha}\right)f_i = -\frac{1}{\tau}\left(f_i - f_i^{eq}\right) + W_i \left(\partial_t + e_{i\alpha}\partial_{\alpha}\right)f_i = -\frac{1}{\tau}\left(f_i - f_i^{eq}\right) + W_i
where the first term on the right hand side represents a single time where the first term on the right hand side represents a single time
relaxation towards the equilibrium distribution function, and :math:`\tau` is a relaxation towards the equilibrium distribution function, and
parameter physically related to the viscosity. On a technical note, :math:`\tau` is a parameter physically related to the viscosity. On a
we have implemented a 15 velocity model (D3Q15) as default; however, technical note, we have implemented a 15 velocity model (D3Q15) as
the user can switch to a 19 velocity model (D3Q19) through the use of default; however, the user can switch to a 19 velocity model (D3Q19)
the *D3Q19* keyword. This fix provides the user with the choice of through the use of the *D3Q19* keyword. Physical variables are then
two algorithms to solve this equation, through the specification of defined in terms of moments of the distribution functions,
the keyword *LBtype*\ . If *LBtype* is set equal to 1, the standard
finite difference LB integrator is used. If *LBtype* is set equal to
2, the algorithm of :ref:`Ollila et al. <Ollila>` is used.
Physical variables are then defined in terms of moments of the distribution
functions,
.. math:: .. math::
@ -115,7 +118,7 @@ functions,
\rho u_{\alpha} = & \displaystyle\sum\limits_{i} f_i e_{i\alpha} \rho u_{\alpha} = & \displaystyle\sum\limits_{i} f_i e_{i\alpha}
Full details of the lattice-Boltzmann algorithm used can be found in Full details of the lattice-Boltzmann algorithm used can be found in
:ref:`Mackay et al. <fluid-Mackay>`. :ref:`Denniston et al. <fluid-Denniston>`.
The fluid is coupled to the MD particles described by *group-ID* through The fluid is coupled to the MD particles described by *group-ID* through
a velocity dependent force. The contribution to the fluid force on a a velocity dependent force. The contribution to the fluid force on a
@ -127,92 +130,66 @@ calculated as:
{\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha} {\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha}
where :math:`\mathbf{v}_n` is the velocity of the MD particle, where :math:`\mathbf{v}_n` is the velocity of the MD particle,
:math:`\mathbf{u}_f` is the fluid :math:`\mathbf{u}_f` is the fluid velocity interpolated to the particle
velocity interpolated to the particle location, and :math:`\gamma` is the force location, and :math:`\gamma` is the force coupling constant. This
coupling constant. :math:`\zeta` is a weight assigned to the grid point, force, as with most forces in LAMMPS, and hence the velocities, are
obtained by distributing the particle to the nearest lattice sites. calculated at the half-time step. :math:`\zeta` is a weight assigned to
For this, the user has the choice between a trilinear stencil, which the grid point, obtained by distributing the particle to the nearest
provides a support of 8 lattice sites, or the immersed boundary method lattice sites.
Peskin stencil, which provides a support of 64 lattice sites. While
the Peskin stencil is seen to provide more stable results, the
trilinear stencil may be better suited for simulation of objects close
to walls, due to its smaller support. Therefore, by default, the
Peskin stencil is used; however the user may switch to the trilinear
stencil by specifying the keyword, *trilinear*\ .
By default, the force coupling constant, :math:`\gamma`, is calculated The force coupling constant, :math:`\gamma`, is calculated
according to according to
.. math:: .. math::
\gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right) \gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t}\right)
Here, :math:`m_v` is the mass of the MD particle, :math:`m_u` is a Here, :math:`m_v` is the mass of the MD particle, :math:`m_u` is a
representative fluid mass at the particle location, and :math:`\Delta representative fluid mass at the particle location, and :math:`\Delta t`
t_{collision}` is a collision time, chosen such that is the time step. The fluid mass :math:`m_u` that the MD particle
:math:`\frac{\tau}{\Delta t_{collision}} = 1` (see :ref:`Mackay and interacts with is calculated internally. This coupling is chosen to
Denniston <Mackay2>` for full details). In order to calculate :math:`m_u`, constrain the particle and associated fluid velocity to match at the end
the fluid density is interpolated to the MD particle location, and of the time step. As with other constraints, such as :doc:`shake
multiplied by a volume, node_area * :math:`dx_{LB}`, where node_area <fix_shake>`, this constraint can remove degrees of freedom from the
represents the portion of the surface area of the composite object simulation which are accounted for internally in the algorithm.
associated with a given MD particle. By default, node_area is set
equal to :math:`dx_{LB}^2`; however specific values for given atom types
can be set using the *setArea* keyword.
The user also has the option of specifying their own value for the
force coupling constant, for all the MD particles associated with the
fix, through the use of the *setGamma* keyword. This may be useful
when modelling porous particles. See :ref:`Mackay et al. <fluid-Mackay>` for a
detailed description of the method by which the user can choose an
appropriate :math:`\gamma` value.
.. note:: .. note::
while this fix applies the force of the particles on the fluid, While this fix applies the force of the particles on the fluid, it
it does not apply the force of the fluid to the particles. When the does not apply the force of the fluid to the particles. There is
force coupling constant is set using the default method, there is only only one option to include this hydrodynamic force on the particles,
one option to include this hydrodynamic force on the particles, and and that is through the use of the :doc:`lb/viscous <fix_lb_viscous>`
that is through the use of the :doc:`lb/viscous <fix_lb_viscous>` fix. fix. This fix adds the hydrodynamic force to the total force acting
This fix adds the hydrodynamic force to the total force acting on the on the particles, after which any of the built-in LAMMPS integrators
particles, after which any of the built-in LAMMPS integrators can be can be used to integrate the particle motion. If the
used to integrate the particle motion. However, if the user specifies :doc:`lb/viscous <fix_lb_viscous>` fix is NOT used to add the
their own value for the force coupling constant, as mentioned in
:ref:`Mackay et al. <fluid-Mackay>`, the built-in LAMMPS integrators may prove to
be unstable. Therefore, we have included our own integrators
:doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`, and
:doc:`fix lb/pc <fix_lb_pc>`, to solve for the particle motion in these
cases. These integrators should not be used with the
:doc:`lb/viscous <fix_lb_viscous>` fix, as they add hydrodynamic forces
to the particles directly. In addition, they can not be used if the
force coupling constant has been set the default way.
.. note::
if the force coupling constant is set using the default method,
and the :doc:`lb/viscous <fix_lb_viscous>` fix is NOT used to add the
hydrodynamic force to the total force acting on the particles, this hydrodynamic force to the total force acting on the particles, this
physically corresponds to a situation in which an infinitely massive physically corresponds to a situation in which an infinitely massive
particle is moving through the fluid (since collisions between the particle is moving through the fluid (since collisions between the
particle and the fluid do not act to change the particle's velocity). particle and the fluid do not act to change the particle's velocity).
Therefore, the user should set the mass of the particle to be In this case, setting *scaleGamma* to -1 for the corresponding
significantly larger than the mass of the fluid at the particle particle type will explicitly take this limit (of infinite particle
location, in order to approximate an infinitely massive particle (see mass) in computing the force coupling for the fluid force.
the dragforce test run for an example).
---------- ----------
Inside the fix, parameters are scaled by the lattice-Boltzmann Physical parameters describing the fluid are specified through
*viscosity* and *density*. These parameters should all be given in
terms of the mass, distance, and time units chosen for the main LAMMPS
run, as they are scaled by the LB timestep, lattice spacing, and mass
unit, inside the fix.
The *dx* keyword allows the user to specify a value for the LB grid
spacing and the *dm* keyword allows the user to specify the LB mass
unit. Inside the fix, parameters are scaled by the lattice-Boltzmann
timestep, :math:`dt_{LB}`, grid spacing, :math:`dx_{LB}`, and mass unit, timestep, :math:`dt_{LB}`, grid spacing, :math:`dx_{LB}`, and mass unit,
:math:`dm_{LB}`. :math:`dt_{LB}` is set equal to :math:`dm_{LB}`. :math:`dt_{LB}` is set equal to
:math:`\mathrm{nevery}\cdot dt_{MD}`, where :math:`dt_{MD}` is the MD timestep. :math:`\mathrm{nevery}\cdot dt_{MD}`, where :math:`dt_{MD}` is the MD
By default, timestep. By default, :math:`dm_{LB}` is set equal to 1.0, and
:math:`dm_{LB}` is set equal to 1.0, and :math:`dx_{LB}` is chosen so that :math:`dx_{LB}` is chosen so that :math:`\frac{\tau}{dt} = \frac{3\eta
:math:`\frac{\tau}{dt} = \frac{3\eta dt}{\rho dx^2}` is approximately equal to 1. dt}{\rho dx^2}` is approximately equal to 1.
However, the user has the option of specifying their own values for
:math:`dm_{LB}`, and :math:`dx_{LB}`, by using
the optional keywords *dm*, and *dx* respectively.
.. note:: .. note::
Care must be taken when choosing both a value for :math:`dx_{LB}`, Care must be taken when choosing both a value for :math:`dx_{LB}`,
and a simulation domain size. This fix uses the same subdivision of and a simulation domain size. This fix uses the same subdivision of
@ -223,74 +200,27 @@ the optional keywords *dm*, and *dx* respectively.
with equal lengths in all dimensions, and the default value for with equal lengths in all dimensions, and the default value for
:math:`dx_{LB}` is used, this will automatically be satisfied. :math:`dx_{LB}` is used, this will automatically be satisfied.
Physical parameters describing the fluid are specified through
*viscosity*, *density*, and *a0*\ . If the force coupling constant is
set the default way, the surface area associated with the MD particles
is specified using the *setArea* keyword. If the user chooses to
specify a value for the force coupling constant, this is set using the
*setGamma* keyword. These parameters should all be given in terms of
the mass, distance, and time units chosen for the main LAMMPS run, as
they are scaled by the LB timestep, lattice spacing, and mass unit,
inside the fix.
----------
The *setArea* keyword allows the user to associate a surface area with
a given atom type. For example if a spherical composite object of
radius R is represented as a spherical shell of N evenly distributed
MD particles, all of the same type, the surface area per particle
associated with that atom type should be set equal to :math:`\frac{4\pi R^2}{N}`.
This keyword should only be used if the force coupling constant,
:math:`\gamma`, is set the default way.
The *setGamma* keyword allows the user to specify their own value for
the force coupling constant, :math:`\gamma`, instead of using the default
value.
The *scaleGamma* keyword should be used in conjunction with the
*setGamma* keyword, when the user wishes to specify different :math:`\gamma`
values for different atom types. This keyword allows the user to
scale the *setGamma* :math:`\gamma` value by a factor, gammaFactor,
for a given atom type.
The *dx* keyword allows the user to specify a value for the LB grid
spacing.
The *dm* keyword allows the user to specify the LB mass unit.
If the *a0* keyword is used, the value specified is used for the
square of the speed of sound in the fluid. If this keyword is not
present, the speed of sound squared is set equal to
:math:`\frac{1}{3}\left(\frac{dx_{LB}}{dt_{LB}}\right)^2`.
Setting :math:`a0 > (\frac{dx_{LB}}{dt_{LB}})^2` is not allowed,
as this may lead to instabilities.
If the *noise* keyword is used, followed by a positive temperature If the *noise* keyword is used, followed by a positive temperature
value, and a positive integer random number seed, a thermal value, and a positive integer random number seed, the thermal LB algorithm
lattice-Boltzmann algorithm is used. If *LBtype* is set equal to 1 of :ref:`Adhikari et al. <Adhikari>` is used.
(i.e. the standard LB integrator is chosen), the thermal LB algorithm
of :ref:`Adhikari et al. <Adhikari>` is used; however if *LBtype* is set
equal to 2 both the LB integrator, and thermal LB algorithm described
in :ref:`Ollila et al. <Ollila>` are used.
If the *calcforce* keyword is used, both the fluid force and torque If the keyword *stencil* is used, the value sets the number of
acting on the specified particle group are printed to the screen every interpolation points used in each direction. For this, the user has the
N timesteps. choice between a trilinear stencil (*stencil* 2), which provides a
support of 8 lattice sites, or the 3-point immersed boundary method
stencil (*stencil* 3), which provides a support of 27 lattice sites, or
the 4-point Keys' interpolation stencil (stencil 4), which provides a
support of 64 lattice sites. The trilinear stencil is the default as it
is better suited for simulation of objects close to walls or other
objects, due to its smaller support. The 3-point stencil provides
smoother motion of the lattice and is suitable for particles not likely
to be to close to walls or other objects.
If the keyword *trilinear* is used, the trilinear stencil is used to If the keyword *write_restart* is used, followed by a positive integer,
interpolate the particle nodes onto the fluid mesh. By default, the N, a binary restart file is printed every N LB timesteps. This restart
immersed boundary method, Peskin stencil is used. Both of these file only contains information about the fluid. Therefore, a LAMMPS
interpolation methods are described in :ref:`Mackay et al. <fluid-Mackay>`. restart file should also be written in order to print out full details
of the simulation.
If the keyword *D3Q19* is used, the 19 velocity (D3Q19) lattice is
used by the lattice-Boltzmann algorithm. By default, the 15 velocity
(D3Q15) lattice is used.
If the keyword *write_restart* is used, followed by a positive
integer, N, a binary restart file is printed every N LB timesteps.
This restart file only contains information about the fluid.
Therefore, a LAMMPS restart file should also be written in order to
print out full details of the simulation.
.. note:: .. note::
@ -308,19 +238,100 @@ conditions in the z-direction. If fixed boundary conditions are
present in the z-direction, and this keyword is not used, the walls present in the z-direction, and this keyword is not used, the walls
are assumed to be stationary. are assumed to be stationary.
If the *pressurebcx* keyword is used, a pressure jump (implemented by a
step jump in density) is imposed at the (periodic) x-boundary. The
value set specifies what would be the resulting equilibrium average
pressure gradient in the x-direction if the system had a constant
cross-section (i.e. resistance to flow). It is converted to a pressure
jump by multiplication by the system size in the x-direction. As this
value should normally be quite small, it is also assumed to be scaled
by 1000.
If the *bodyforce* keyword is used, a constant body force is added to If the *bodyforce* keyword is used, a constant body force is added to
the fluid, defined by it's x, y and z components. the fluid, defined by it's x, y and z components.
If the *printfluid* keyword is used, followed by a positive integer, N, If the keyword *D3Q19* is used, the 19 velocity (D3Q19) lattice is
the fluid densities and velocities at each lattice site are printed to the used by the lattice-Boltzmann algorithm. By default, the 15 velocity
screen every N timesteps. (D3Q15) lattice is used.
If the *dumpxdmf* keyword is used, followed by a positive integer, N,
and a file name, the fluid densities and velocities at each lattice site
are output to an xdmf file every N timesteps. This is a binary file
format that can be read by visualization packages such as `Paraview
<https://www.paraview.org/>`_ . The xdmf file format contains a time
index for each frame dump and the value timeI = 1 uses simulation time
while 0 uses the output frame number to index xdmf file. The later can
be useful if the :doc:`dump vtk <dump_vtk>` command is used to output
the particle positions at the same timesteps and you want to visualize
both the fluid and particle data together in `Paraview
<https://www.paraview.org/>`_ .
The *scaleGamma* keyword allows the user to scale the :math:`\gamma`
value by a factor, gammaFactor, for a given atom type. Setting
*scaleGamma* to -1 for the corresponding particle type will explicitly
take the limit of infinite particle mass in computing the force coupling
for the fluid force (see note above).
If the *a0* keyword is used, the value specified is used for the square
of the speed of sound in the fluid. If this keyword is not present, the
speed of sound squared is set equal to
:math:`\frac{1}{3}\left(\frac{dx_{LB}}{dt_{LB}}\right)^2`. Setting
:math:`a0 > (\frac{dx_{LB}}{dt_{LB}})^2` is not allowed, as this may
lead to instabilities. As the speed of sound should usually be much
larger than any fluid velocity of interest, its value does not normally
have a significant impact on the results. As such, it is usually best
to use the default for this option.
The *npits* keyword (followed by integer arguments: npits, h_p, l_p,
l_pp, l_e) sets the fluid domain to the pits geometry. These arguments
should only be used if you actually want something more complex than a
rectangular/cubic geometry. The npits value sets the number of pits
regions (arranged along x). The remaining arguments are sizes measured
in multiples of dx_lb: h_p is the z-height of the pit regions, l_p is
the x-length of the pit regions, l_pp is the length of the region
between consecutive pits (referred to as a "slit" region), and l_e is
the x-length of the slit regions at each end of the channel. The pit
geometry must fill the system in the x-direction but can be longer, in
which case it is truncated (which enables asymmetric entrance/exit end
sections). The additional *wp* keyword allows the width (in
y-direction) of the pit to be specified (the default is full width) and
the *sw* keyword indicates that there should be sidewalls in the
y-direction (default is periodic in y-direction). These parameters are
illustrated below::
Sideview (in xz plane) of pit geometry:
______________________________________________________________________
slit slit slit ^
|
<---le---><---------lp-------><---lpp---><-------lp--------><---le---> hs = (Nbz-1) - hp
|
__________ __________ __________ v
| | | | ^ z
| | | | | |
| pit | | pit | hp +-x
| | | | |
|__________________| |__________________| v
Endview (in yz plane) of pit geometry (no sw so wp is active):
_____________________
^
|
hs
|
_____________________ v
| | ^
| | | z
|<---wp--->| hp |
| | | +-y
|__________| v
---------- ----------
For further details, as well as descriptions and results of several For further details, as well as descriptions and results of several test
test runs, see :ref:`Mackay et al. <fluid-Mackay>`. Please include a citation to runs, see :ref:`Denniston et al. <fluid-Denniston>`. Please include a
this paper if the lb_fluid fix is used in work contributing to citation to this paper if the lb_fluid fix is used in work contributing
published research. to published research.
---------- ----------
@ -333,68 +344,77 @@ binary restart files, if requested, independent of the main LAMMPS
is written to the main LAMMPS :doc:`binary restart files <restart>`. is written to the main LAMMPS :doc:`binary restart files <restart>`.
None of the :doc:`fix_modify <fix_modify>` options are relevant to this None of the :doc:`fix_modify <fix_modify>` options are relevant to this
fix. No global or per-atom quantities are stored by this fix for fix.
access by various :doc:`output commands <Howto_output>`. No parameter
of this fix can be used with the *start/stop* keywords of the The fix computes a global scalar which can be accessed by various
:doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`. :doc:`output commands <Howto_output>`. The scalar is the current
temperature of the group of particles described by *group-ID* along with
the fluid constrained to move with them. The temperature is computed via
the kinetic energy of the group and fluid constrained to move with them
and the total number of degrees of freedom (calculated internally). If
the particles are not integrated independently (such as via :doc:`fix
NVE <fix_nve>`) but have additional constraints imposed on them (such as
via integration using :doc:`fix rigid <fix_rigid>`) the degrees of
freedom removed from these additional constraints will not be properly
accounted for. In this case, the user can specify the total degrees of
freedom independently using the *dof* keyword.
The fix also computes a global array of values which can be accessed by
various :doc:`output commands <Howto_output>`. There are 5 entries in
the array. The first entry is the temperature of the fluid, the second
entry is the total mass of the fluid plus particles, the third through
fifth entries give the x, y, and z total momentum of the fluid plus
particles.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during
:doc:`energy minimization <minimize>`.
Restrictions Restrictions
"""""""""""" """"""""""""
This fix is part of the LATBOLTZ package. It is only enabled if LAMMPS This fix is part of the LATBOLTZ package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package <Build_package>` page for more info. was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
This fix can only be used with an orthogonal simulation domain. This fix can only be used with an orthogonal simulation domain.
Walls have only been implemented in the z-direction. Therefore, the The boundary conditions for the fluid are specified independently to the
boundary conditions, as specified via the main LAMMPS boundary command particles. However, these should normally be specified consistently via
must be periodic for x and y, and either fixed or periodic for z. the main LAMMPS :doc:`boundary <boundary>` command (p p p, p p f, and p
Shrink-wrapped boundary conditions are not permitted with this fix. f f are the only consistent possibilities). Shrink-wrapped boundary
conditions are not permitted with this fix.
This fix must be used before any of :doc:`fix lb/viscous <fix_lb_viscous>`, :doc:`fix lb/momentum <fix_lb_momentum>`, :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`, and/ or :doc:`fix lb/pc <fix_lb_pc>` , as the fluid needs to be initialized before This fix must be used before any of :doc:`fix lb/viscous
any of these routines try to access its properties. In addition, in <fix_lb_viscous>` and :doc:`fix lb/momentum <fix_lb_momentum>` as the
order for the hydrodynamic forces to be added to the particles, this fluid needs to be initialized before any of these routines try to access
fix must be used in conjunction with the its properties. In addition, in order for the hydrodynamic forces to be
:doc:`lb/viscous <fix_lb_viscous>` fix if the force coupling constant is added to the particles, this fix must be used in conjunction with the
set by default, or either the :doc:`lb/viscous <fix_lb_viscous>` fix or :doc:`lb/viscous <fix_lb_viscous>` fix.
one of the :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` or
:doc:`lb/pc <fix_lb_pc>` integrators, if the user chooses to specify This fix needs to be used in conjunction with a standard LAMMPS
their own value for the force coupling constant. integrator such as :doc:`fix NVE <fix_nve>` or :doc:`fix rigid
<fix_rigid>`.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`fix lb/viscous <fix_lb_viscous>`, :doc:`fix lb/momentum <fix_lb_momentum>`, :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`, :doc:`fix lb/pc <fix_lb_pc>` :doc:`fix lb/viscous <fix_lb_viscous>`, :doc:`fix lb/momentum <fix_lb_momentum>`
Default Default
""""""" """""""
By default, the force coupling constant is set according to *dx* is chosen such that :math:`\frac{\tau}{dt_{LB}} = \frac{3\eta dt_{LB}}{\rho dx_{LB}^2}` is approximately equal to 1.
.. math::
\gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right)
and an area of :math:`dx_{LB}^2` per node, used to calculate the fluid mass at
the particle node location, is assumed.
*dx* is chosen such that :math:`\frac{\tau}{dt_{LB}} =
\frac{3\eta dt_{LB}}{\rho dx_{LB}^2}` is approximately equal to 1.
*dm* is set equal to 1.0. *dm* is set equal to 1.0.
*a0* is set equal to :math:`\frac{1}{3}\left(\frac{dx_{LB}}{dt_{LB}}\right)^2`. *a0* is set equal to :math:`\frac{1}{3}\left(\frac{dx_{LB}}{dt_{LB}}\right)^2`.
The Peskin stencil is used as the default interpolation method. The trilinear stencil is used as the default interpolation method.
The D3Q15 lattice is used for the lattice-Boltzmann algorithm. The D3Q15 lattice is used for the lattice-Boltzmann algorithm.
If walls are present, they are assumed to be stationary.
---------- ----------
.. _Ollila: .. _fluid-Denniston:
**(Ollila et al.)** Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902. **(Denniston et al.)** Denniston, C., Afrasiabian, N., Cole-Andre, M.G., Mackay, F. E., Ollila, S.T.T., and Whitehead, T., LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 275 (2022) `108318 <https://doi.org/10.1016/j.cpc.2022.108318>`_ .
.. _fluid-Mackay:
**(Mackay et al.)** Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
.. _Mackay2: .. _Mackay2:
@ -403,3 +423,4 @@ If walls are present, they are assumed to be stationary.
.. _Adhikari: .. _Adhikari:
**(Adhikari et al.)** Adhikari, R., Stratford, K., Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479. **(Adhikari et al.)** Adhikari, R., Stratford, K., Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479.

2
doc/src/fix_lb_momentum.rst
View File

@ -38,7 +38,7 @@ lattice-Boltzmann fluid is present.
Zero the total linear momentum of the system, including both the atoms Zero the total linear momentum of the system, including both the atoms
specified by group-ID and the lattice-Boltzmann fluid every nevery specified by group-ID and the lattice-Boltzmann fluid every nevery
timesteps. This is accomplished by adjusting the particle velocities timesteps. If there are no atoms specified by group-ID only the fluid momentum is affected. This is accomplished by adjusting the particle velocities
and the fluid velocities at each lattice site. and the fluid velocities at each lattice site.
.. note:: .. note::

65
doc/src/fix_lb_pc.rst
View File

@ -1,65 +0,0 @@
.. index:: fix lb/pc
fix lb/pc command
=================
Syntax
""""""
.. parsed-literal::
fix ID group-ID lb/pc
* ID, group-ID are documented in the :doc:`fix <fix>` command
* lb/pc = style name of this fix command
Examples
""""""""
.. code-block:: LAMMPS
fix 1 all lb/pc
Description
"""""""""""
Update the positions and velocities of the individual particles
described by *group-ID*, experiencing velocity-dependent hydrodynamic
forces, using the integration algorithm described in :ref:`Mackay et al. <Mackay1>`. This integration algorithm should only be used if a
user-specified value for the force-coupling constant used in :doc:`fix lb/fluid <fix_lb_fluid>` has been set; do not use this integration
algorithm if the force coupling constant has been set by default.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various :doc:`output commands <Howto_output>`.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
Restrictions
""""""""""""
This fix is part of the LATBOLTZ package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package <Build_package>` page for more info.
Can only be used if a lattice-Boltzmann fluid has been created via the
:doc:`fix lb/fluid <fix_lb_fluid>` command, and must come after this
command.
Related commands
""""""""""""""""
:doc:`fix lb/fluid <fix_lb_fluid>` :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`
Default
"""""""
none.
----------
.. _Mackay1:
**(Mackay et al.)** Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.

167
doc/src/fix_lb_rigid_pc_sphere.rst
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@ -1,167 +0,0 @@
.. index:: fix lb/rigid/pc/sphere
fix lb/rigid/pc/sphere command
==============================
Syntax
""""""
.. parsed-literal::
fix ID group-ID lb/rigid/pc/sphere bodystyle args keyword values ...
* ID, group-ID are documented in :doc:`fix <fix>` command
* lb/rigid/pc/sphere = style name of this fix command
* bodystyle = *single* or *molecule* or *group*
.. parsed-literal::
*single* args = none
*molecule* args = none
*group* args = N groupID1 groupID2 ...
N = # of groups
* zero or more keyword/value pairs may be appended
* keyword = *force* or *torque* or *innerNodes*
.. parsed-literal::
*force* values = M xflag yflag zflag
M = which rigid body from 1-Nbody (see asterisk form below)
xflag,yflag,zflag = off/on if component of center-of-mass force is active
*torque* values = M xflag yflag zflag
M = which rigid body from 1-Nbody (see asterisk form below)
xflag,yflag,zflag = off/on if component of center-of-mass torque is active
*innerNodes* values = innergroup-ID
innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid
Examples
""""""""
.. code-block:: LAMMPS
fix 1 spheres lb/rigid/pc/sphere
fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms
Description
"""""""""""
This fix is based on the :doc:`fix rigid <fix_rigid>` command, and was
created to be used in place of that fix, to integrate the equations of
motion of spherical rigid bodies when a lattice-Boltzmann fluid is
present with a user-specified value of the force-coupling constant.
The fix uses the integration algorithm described in :ref:`Mackay et
al. <Mackay>` to update the positions, velocities, and orientations of
a set of spherical rigid bodies experiencing velocity dependent
hydrodynamic forces. The spherical bodies are assumed to rotate as
solid, uniform density spheres, with moments of inertia calculated
using the combined sum of the masses of all the constituent particles
(which are assumed to be point particles).
----------
By default, all of the atoms that this fix acts on experience a
hydrodynamic force due to the presence of the lattice-Boltzmann fluid.
However, the *innerNodes* keyword allows the user to specify atoms
belonging to a rigid object which do not interact with the
lattice-Boltzmann fluid (i.e. these atoms do not feel a hydrodynamic
force from the lattice-Boltzmann fluid). This can be used to
distinguish between atoms on the surface of a non-porous object, and
those on the inside.
This feature can be used, for example, when implementing a hard sphere
interaction between two spherical objects. Instead of interactions
occurring between the particles on the surfaces of the two spheres, it
is desirable simply to place an atom at the center of each sphere,
which does not contribute to the hydrodynamic force, and have these
central atoms interact with one another.
----------
Apart from the features described above, this fix is very similar to
the rigid fix (although it includes fewer optional arguments, and
assumes the constituent atoms are point particles); see
:doc:`fix rigid <fix_rigid>` for a complete documentation.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about the *rigid* and *rigid/nve* fixes are written to
:doc:`binary restart files <restart>`.
The :doc:`fix_modify <fix_modify>` *virial* option is supported by
this fix to add the contribution due to the added forces on atoms to
both the global pressure and per-atom stress of the system via the
:doc:`compute pressure <compute_pressure>` and :doc:`compute
stress/atom <compute_stress_atom>` commands. The former can be
accessed by :doc:`thermodynamic output <thermo_style>`. The default
setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
Similar to the :doc:`fix rigid <fix_rigid>` command: The rigid fix
computes a global scalar which can be accessed by various :doc:`output
commands <Howto_output>`. The scalar value calculated by these fixes
is "intensive". The scalar is the current temperature of the
collection of rigid bodies. This is averaged over all rigid bodies
and their translational and rotational degrees of freedom. The
translational energy of a rigid body is 1/2 m v\^2, where m = total
mass of the body and v = the velocity of its center of mass. The
rotational energy of a rigid body is 1/2 I w\^2, where I = the moment
of inertia tensor of the body and w = its angular velocity. Degrees
of freedom constrained by the *force* and *torque* keywords are
removed from this calculation.
All of these fixes compute a global array of values which can be
accessed by various :doc:`output commands <Howto_output>`. The number
of rows in the array is equal to the number of rigid bodies. The
number of columns is 15. Thus for each rigid body, 15 values are
stored: the xyz coords of the center of mass (COM), the xyz components
of the COM velocity, the xyz components of the force acting on the
COM, the xyz components of the torque acting on the COM, and the xyz
image flags of the COM, which have the same meaning as image flags for
atom positions (see the "dump" command). The force and torque values
in the array are not affected by the *force* and *torque* keywords in
the fix rigid command; they reflect values before any changes are made
by those keywords.
The ordering of the rigid bodies (by row in the array) is as follows.
For the *single* keyword there is just one rigid body. For the
*molecule* keyword, the bodies are ordered by ascending molecule ID.
For the *group* keyword, the list of group IDs determines the ordering
of bodies.
The array values calculated by these fixes are "intensive", meaning
they are independent of the number of atoms in the simulation.
No parameter of these fixes can be used with the *start/stop* keywords
of the :doc:`run <run>` command. These fixes are not invoked during
:doc:`energy minimization <minimize>`.
Restrictions
""""""""""""
This fix is part of the LATBOLTZ package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Can only be used if a lattice-Boltzmann fluid has been created via the
:doc:`fix lb/fluid <fix_lb_fluid>` command, and must come after this
command. Should only be used if the force coupling constant used in
:doc:`fix lb/fluid <fix_lb_fluid>` has been set by the user; this
integration fix cannot be used if the force coupling constant is set
by default.
Related commands
""""""""""""""""
:doc:`fix lb/fluid <fix_lb_fluid>`, :doc:`fix lb/pc <fix_lb_pc>`
Default
"""""""
The defaults are force \* on on on, and torque \* on on on.
----------
.. _Mackay:
**(Mackay et al.)** Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.

30
doc/src/fix_lb_viscous.rst
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@ -25,27 +25,14 @@ Description
This fix is similar to the :doc:`fix viscous <fix_viscous>` command, and This fix is similar to the :doc:`fix viscous <fix_viscous>` command, and
is to be used in place of that command when a lattice-Boltzmann fluid is to be used in place of that command when a lattice-Boltzmann fluid
is present, and the user wishes to integrate the particle motion using is present using the :doc:`fix lb/fluid <fix_lb_fluid>`. This should be used in conjunction with one of the built-in LAMMPS integrators, such as :doc:`fix NVE <fix_nve>` or :doc:`fix rigid <fix_rigid>`.
one of the built in LAMMPS integrators.
This fix adds a force, F = - Gamma\*(velocity-fluid_velocity), to each This fix adds a viscous force to each atom to cause it move with the same velocity as the fluid (an equal and opposite force is applied to the fluid via :doc:`fix lb/fluid <fix_lb_fluid>`). When :doc:`fix lb/fluid <fix_lb_fluid>` is called with the noise option, the atoms will also experience random forces which will thermalize them to the same temperature as the fluid. In this way, the combination of this fix with :doc:`fix lb/fluid <fix_lb_fluid>` and a LAMMPS integrator like :doc:`fix NVE <fix_nve>` is analogous to :doc:`fix langevin <fix_langevin>` except here the fluid is explicit. The temperature of the particles can be monitored via the scalar output of :doc:`fix lb/fluid <fix_lb_fluid>`.
atom, where Gamma is the force coupling constant described in the :doc:`fix lb/fluid <fix_lb_fluid>` command (which applies an equal and
opposite force to the fluid).
.. note::
This fix should only be used in conjunction with one of the
built in LAMMPS integrators; it should not be used with the :doc:`fix lb/pc <fix_lb_pc>` or :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` integrators, which
already include the hydrodynamic forces. These latter fixes should
only be used if the force coupling constant has been set by the user
(instead of using the default value); if the default force coupling
value is used, then this fix provides the only method for adding the
hydrodynamic forces to the particles.
---------- ----------
For further details, as well as descriptions and results of several For details of this fix, as well as descriptions and results of several
test runs, see :ref:`Mackay et al. <Mackay3>`. Please include a citation to test runs, see :ref:`Denniston et al. <fluid-Denniston2>`. Please include a citation to
this paper if this fix is used in work contributing to published this paper if this fix is used in work contributing to published
research. research.
@ -78,14 +65,11 @@ Can only be used if a lattice-Boltzmann fluid has been created via the
:doc:`fix lb/fluid <fix_lb_fluid>` command, and must come after this :doc:`fix lb/fluid <fix_lb_fluid>` command, and must come after this
command. command.
This fix should not be used if either the :doc:`fix lb/pc <fix_lb_pc>`
or :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` integrator is
used.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`fix lb/fluid <fix_lb_fluid>`, :doc:`fix lb/pc <fix_lb_pc>`, :doc:`fix lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` :doc:`fix lb/fluid <fix_lb_fluid>`
Default Default
""""""" """""""
@ -94,6 +78,6 @@ none
---------- ----------
.. _Mackay3: .. _fluid-Denniston2:
**(Mackay et al.)** Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031. **(Denniston et al.)** Denniston, C., Afrasiabian, N., Cole-Andre, M.G., Mackay, F. E., Ollila, S.T.T., and Whitehead, T., LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 275 (2022) `108318 <https://doi.org/10.1016/j.cpc.2022.108318>`_ .

81
doc/src/fix_polarize.rst
View File

@ -21,7 +21,7 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command * ID, group-ID are documented in :doc:`fix <fix>` command
* style = *polarize/bem/gmres* or *polarize/bem/icc* or *polarize/functional* * style = *polarize/bem/gmres* or *polarize/bem/icc* or *polarize/functional*
* Nevery = this fixed is invoked every this many timesteps * Nevery = this fixed is invoked every this many timesteps
* tolerance = the tolerance for the iterative solver to stop * tolerance = the relative tolerance for the iterative solver to stop
Examples Examples
@ -45,10 +45,45 @@ Description
""""""""""" """""""""""
These fixes compute induced charges at the interface between two These fixes compute induced charges at the interface between two
impermeable media with different dielectric constants. impermeable media with different dielectric constants. The interfaces
need to be discretized into vertices, each representing a boundary element.
The vertices are treated as if they were regular atoms or particles.
:doc:`atom_style dielectric <atom_style>` should be used since it defines
the additional properties of each interface particle such as
interface normal vectors, element areas, and local dielectric mismatch.
These fixes also require the use of :doc:`pair_style <pair_style>` and
:doc:`kspace_style <kspace_style>` with the *dielectric* suffix.
At every time step, given a configuration of the physical charges in the system
(such as atoms and charged particles) these fixes compute and update
the charge of the interface particles. The interfaces are allowed to move
during the simulation with appropriate time integrators (for example,
with :doc:`fix_rigid <fix_rigid>`).
There are some example scripts for using this fix Consider an interface between two media: one with dielectric constant
with LAMMPS in the examples/PACKAGES/dielectric directory. of 78 (water), the other of 4 (silica). The interface is discretized
into 2000 boundary elements, each represented by an interface particle. Suppose that
each interface particle has a normal unit vector pointing from the silica medium to water.
The dielectric difference along the normal vector is then 78 - 4 = 74,
the mean dielectric value is (78 + 4) / 2 = 41. Each boundary element
also has its area and the local mean curvature (which is used by these fixes
for computing a correction term in the local electric field).
To model charged interfaces, the interface particle will have a non-zero charge value,
coming from its area and surface charge density.
For non-interface particles such as atoms and charged particles,
the interface normal vectors, element area, and dielectric mismatch are
irrelevant. Their local dielectric value is used to rescale their actual charge
when computing the Coulombic interactions. For instance, for a cation carrying
a charge of +2 (in charge unit) in an implicit solvent with dielectric constant of 40
would have actual charge of +2, and a local dielectric constant value of 40.
It is assumed that the particles cannot pass through the interface during the simulation
so that its local dielectric constant value does not change.
There are some example scripts for using these fixes
with LAMMPS in the ``examples/PACKAGES/dielectric directory``. The README file
therein contains specific details on the system setup. Note that the example data files
show the additional fields (columns) needed for :doc:`atom_style dielectric <atom_style>`
beyond the conventional fields *id*, *mol*, *type*, *q*, *x*, *y*, and *z*.
---------- ----------
@ -75,12 +110,41 @@ as described in :ref:`(Barros) <Barros>` to solve :math:`\sigma_b`.
Fix *polarize/bem/icc* employs the successive over-relaxation algorithm Fix *polarize/bem/icc* employs the successive over-relaxation algorithm
as described in :ref:`(Tyagi) <Tyagi>` to solve :math:`\sigma_b`. as described in :ref:`(Tyagi) <Tyagi>` to solve :math:`\sigma_b`.
Fix *polarize/functional* ... The iterative solvers would terminate either when the maximum relative change
in the induced charges in consecutive iterations is below the set tolerance,
or when the number of iterations reaches *iter_max* (see below).
Fix *polarize/functional* employs the energy functional variation approach
as described in :ref:`(Jadhao) <Jadhao>` to solve :math:`\sigma_b`.
More details on the implementation of these fixes and their recommended use
are described in :ref:`(NguyenTD) <NguyenTD>`.
Restart, fix_modify, output, run start/stop, minimize info Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """"""""""""""""""""""""""""""""""""""""""""""""""""""""""
... No information about this fix is written to :doc:`binary restart files <restart>`.
The :doc:`fix_modify <fix_modify>` command provides certain options to
control the induced charge solver and the initial values of the interface elements:
.. parsed-literal::
*itr_max* arg
arg = maximum number of iterations for convergence
*dielectrics* ediff emean epsilon area charge
ediff = dielectric difference
emean = dielectric mean
epsilon = local dielectric value
aree = element area
charge = real interface charge
*polarize/bem/gmres* or *polarize/bem/icc* compute a global 2-element vector
which can be accessed by various :doc:`output commands <Howto_output>`.
The first element is the number of iterations when the solver terminates
(of which the upper bound is set by *iter_max*). The second element is the RMS error.
Restrictions Restrictions
"""""""""""" """"""""""""
@ -94,12 +158,15 @@ KSPACE package is installed. See the :doc:`Build package
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`fix polarize <fix_polarize>`, :doc:`read_data <read_data>`,
:doc:`pair_style lj/cut/coul/long/dielectric <pair_dielectric>`,
:doc:`kspace_style pppm/dielectric <kspace_style>`,
:doc:`compute efield/atom <compute_efield_atom>` :doc:`compute efield/atom <compute_efield_atom>`
Default Default
""""""" """""""
None. *iter_max* = 20
---------- ----------

8
doc/src/fix_qeq.rst
View File

@ -201,9 +201,11 @@ larger sizes, and *qeq/fire* is faster than *qeq/dynamic*\ .
.. note:: .. note::
To avoid the evaluation of the derivative of charge with respect In order to solve the self-consistent equations for electronegativity
to position, which is typically ill-defined, the system should have a equalization, LAMMPS imposes the additional constraint that all the
zero net charge. charges in the fix group must add up to zero. The initial charge
assignments should also satisfy this constraint. LAMMPS will print a
warning if that is not the case.
.. note:: .. note::

8
doc/src/fix_qeq_comb.rst
View File

@ -63,6 +63,14 @@ performing charge equilibration (more iterations) and accuracy.
If the *file* keyword is used, then information about each If the *file* keyword is used, then information about each
equilibration calculation is written to the specified file. equilibration calculation is written to the specified file.
.. note::
In order to solve the self-consistent equations for electronegativity
equalization, LAMMPS imposes the additional constraint that all the
charges in the fix group must add up to zero. The initial charge
assignments should also satisfy this constraint. LAMMPS will print a
warning if that is not the case.
---------- ----------
.. include:: accel_styles.rst .. include:: accel_styles.rst

10
doc/src/fix_qeq_reaxff.rst
View File

@ -77,6 +77,8 @@ of this fix are hard-coded to be A, eV, and electronic charge.
The optional *dual* keyword allows to perform the optimization The optional *dual* keyword allows to perform the optimization
of the S and T matrices in parallel. This is only supported for of the S and T matrices in parallel. This is only supported for
the *qeq/reaxff/omp* style. Otherwise they are processed separately. the *qeq/reaxff/omp* style. Otherwise they are processed separately.
The *qeq/reaxff/kk* style always solves the S and T matrices in
parallel.
The optional *maxiter* keyword allows changing the max number The optional *maxiter* keyword allows changing the max number
of iterations in the linear solver. The default value is 200. of iterations in the linear solver. The default value is 200.
@ -88,6 +90,14 @@ same fixed number of QEq iterations is desired, which can be achieved
by using a very small tolerance and setting *maxiter* to the desired by using a very small tolerance and setting *maxiter* to the desired
number of iterations. number of iterations.
.. note::
In order to solve the self-consistent equations for electronegativity
equalization, LAMMPS imposes the additional constraint that all the
charges in the fix group must add up to zero. The initial charge
assignments should also satisfy this constraint. LAMMPS will print a
warning if that is not the case.
Restart, fix_modify, output, run start/stop, minimize info Restart, fix_modify, output, run start/stop, minimize info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""

4
doc/src/pair_harmonic_cut.rst
View File

@ -20,7 +20,7 @@ Examples
.. code-block:: LAMMPS .. code-block:: LAMMPS
pair_style harmonic/cut 2.5 pair_style harmonic/cut
pair_coeff * * 0.2 2.0 pair_coeff * * 0.2 2.0
pair_coeff 1 1 0.5 2.5 pair_coeff 1 1 0.5 2.5
@ -58,7 +58,7 @@ coefficients can be mixed. The default mix value is *geometric*.
See the "pair_modify" command for details. See the "pair_modify" command for details.
Since the potential is zero at and beyond the cutoff parameter by Since the potential is zero at and beyond the cutoff parameter by
construction, there is no need to support support the :doc:`pair_modify construction, there is no need to support the :doc:`pair_modify
<pair_modify>` shift or tail options for the energy and pressure of the <pair_modify>` shift or tail options for the energy and pressure of the
pair interaction. pair interaction.

4
doc/src/pair_mesocnt.rst
View File

@ -94,10 +94,6 @@ boron nitride nanotubes.
Atoms belonging to different CNTs need to be assigned Atoms belonging to different CNTs need to be assigned
different molecule IDs. different molecule IDs.
A full summary of the method and LAMMPS implementation details
is expected to soon become available in Computer Physics
Communications.
---------- ----------
Mixing, shift, table, tail correction, restart, rRESPA info Mixing, shift, table, tail correction, restart, rRESPA info

82
doc/src/pair_python.rst
View File

@ -20,6 +20,9 @@ Examples
pair_style python 2.5 pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj pair_coeff * * py_pot.LJCutMelt lj
pair_style python 10.0
pair_coeff * * py_pot.HarmonicCut A B
pair_style hybrid/overlay coul/long 12.0 python 12.0 pair_style hybrid/overlay coul/long 12.0 python 12.0
pair_coeff * * coul/long pair_coeff * * coul/long
pair_coeff * * python py_pot.LJCutSPCE OW NULL pair_coeff * * python py_pot.LJCutSPCE OW NULL
@ -159,23 +162,82 @@ Following the *LJCutMelt* example, here are the two functions:
to be multiplied by delta x, delta y, and delta z to conveniently obtain to be multiplied by delta x, delta y, and delta z to conveniently obtain
the three components of the force vector between these two atoms. the three components of the force vector between these two atoms.
Below is a more complex example using *real* units and defines an interaction
equivalent to:
.. code-block:: LAMMPS
units real
pair_style harmonic/cut
pair_coeff 1 1 0.2 9.0
pair_coeff 2 2 0.4 9.0
This uses the default geometric mixing. The equivalent input with pair
style *python* is:
.. code-block:: LAMMPS
units real
pair_style python 10.0
pair_coeff * * py_pot.Harmonic A B
Note that while for pair style *harmonic/cut* the cutoff is implicitly
set to the minimum of the harmonic potential, for pair style python a
global cutoff must be set and it must be equal or larger to the implicit
cutoff of the potential in python, which has to explicitly return zero
force and energy beyond the cutoff. Also, the mixed parameters have to
be explicitly provided. The corresponding python code is:
.. code-block:: python
class Harmonic(LAMMPSPairPotential):
def __init__(self):
super(Harmonic,self).__init__()
self.units = 'real'
# set coeffs: K, r0
self.coeff = {'A' : {'A' : (0.2,9.0),
'B' : (math.sqrt(0.2*0.4),9.0)},
'B' : {'A' : (math.sqrt(0.2*0.4),9.0),
'B' : (0.4,9.0)}}
def compute_force(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r = math.sqrt(rsq)
delta = coeff[1]-r
if (r < coeff[1]):
return 2.0*delta*coeff[0]/r
else:
return 0.0
def compute_energy(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r = math.sqrt(rsq)
delta = coeff[1]-r
if (r < coeff[1]):
return delta*delta*coeff[0]
else:
return 0.0
---------- ----------
.. note:: .. admonition:: Performance Impact
:class: note
The evaluation of scripted python code will slow down the The evaluation of scripted python code will slow down the computation
computation pairwise interactions quite significantly. However, this of pairwise interactions quite significantly. However, this performance
can be largely worked around through using the python pair style not penalty can be worked around through using the python pair style not
for the actual simulation, but to generate tabulated potentials on the for the actual simulation, but to generate tabulated potentials using
fly using the :doc:`pair_write <pair_write>` command. Please see below the :doc:`pair_write <pair_write>` command. This will also enable
for an example LAMMPS input of how to build a table file: GPU or multi-thread acceleration through the GPU, KOKKOS, or OPENMP
package versions of the *table* pair style. Please see below for a
LAMMPS input example demonstrating how to build a table file:
.. code-block:: LAMMPS .. code-block:: LAMMPS
pair_style python 2.5 pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj pair_coeff * * py_pot.LJCutMelt lj
shell rm -f melt.table shell rm -f lj.table
pair_write 1 1 2000 rsq 0.01 2.5 lj1_lj2.table lj pair_write 1 1 2000 rsq 0.01 2.5 lj.table lj
Note that it is strongly recommended to try to **delete** the potential Note that it is strongly recommended to try to **delete** the potential
table file before generating it. Since the *pair_write* command will table file before generating it. Since the *pair_write* command will
@ -190,7 +252,7 @@ to be assigned to the LAMMPS atom types like this:
.. code-block:: LAMMPS .. code-block:: LAMMPS
pair_style table linear 2000 pair_style table linear 2000
pair_coeff 1 1 melt.table lj pair_coeff 1 1 lj.table lj
This can also be done for more complex systems. Please see the This can also be done for more complex systems. Please see the
*examples/python* folders for a few more examples. *examples/python* folders for a few more examples.

24
doc/src/pair_reaxff.rst
View File

@ -19,13 +19,15 @@ Syntax
.. parsed-literal:: .. parsed-literal::
keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* or *tabulate* or *list/blocking*
*checkqeq* value = *yes* or *no* = whether or not to require qeq/reaxff or acks2/reaxff fix *checkqeq* value = *yes* or *no* = whether or not to require qeq/reaxff or acks2/reaxff fix
*enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds *enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds
*lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction *lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction
*safezone* = factor used for array allocation *safezone* = factor used for array allocation
*mincap* = minimum size for array allocation *mincap* = minimum size for array allocation
*minhbonds* = minimum size use for storing hydrogen bonds *minhbonds* = minimum size use for storing hydrogen bonds
*tabulate* value = size of interpolation table for Lennard-Jones and Coulomb interactions
*list/blocking* value = *yes* or *no* = whether or not to use "blocking" scheme for bond list build
Examples Examples
"""""""" """"""""
@ -158,6 +160,21 @@ the Kokkos version, which instead uses a more robust memory allocation
scheme that checks if the sizes of the arrays have been exceeded and scheme that checks if the sizes of the arrays have been exceeded and
automatically allocates more memory. automatically allocates more memory.
The keyword *tabulate* controls the size of interpolation table for
Lennard-Jones and Coulomb interactions. Tabulation may also be set in the
control file (see below). If tabulation is set in both the input script and the
control file, the value in the control file will be ignored. A size of 10000 is
typically used for the interpolation table. A value of 0 means no tabulation
will be used.
The keyword *list/blocking* is only supported by the Kokkos version of
ReaxFF and ignored otherwise. Setting the value to *yes* enables the
"blocking" scheme (dynamically building interaction lists) for the
ReaxFF bond neighbor list. This reduces the number of empty
interactions and can improve performance in some cases (e.g. large
number of atoms/GPU on AMD hardware). It is also enabled by default
when running the CPU with Kokkos.
The thermo variable *evdwl* stores the sum of all the ReaxFF potential The thermo variable *evdwl* stores the sum of all the ReaxFF potential
energy contributions, with the exception of the Coulombic and charge energy contributions, with the exception of the Coulombic and charge
equilibration contributions which are stored in the thermo variable equilibration contributions which are stored in the thermo variable
@ -360,8 +377,9 @@ Related commands
Default Default
""""""" """""""
The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, safezone =
safezone = 1.2, mincap = 50, minhbonds = 25. 1.2, mincap = 50, minhbonds = 25, tabulate = 0, list/blocking = yes on CPU, no
on GPU.
---------- ----------

14
doc/src/pair_snap.rst
View File

@ -135,7 +135,8 @@ with #) anywhere. Each non-blank non-comment line must contain one
keyword/value pair. The required keywords are *rcutfac* and keyword/value pair. The required keywords are *rcutfac* and
*twojmax*\ . Optional keywords are *rfac0*, *rmin0*, *twojmax*\ . Optional keywords are *rfac0*, *rmin0*,
*switchflag*, *bzeroflag*, *quadraticflag*, *chemflag*, *switchflag*, *bzeroflag*, *quadraticflag*, *chemflag*,
*bnormflag*, *wselfallflag*, *chunksize*, and *parallelthresh*\ . *bnormflag*, *wselfallflag*, *switchinnerflag*,
*rinner*, *drinner*, *chunksize*, and *parallelthresh*\ .
The default values for these keywords are The default values for these keywords are
@ -147,6 +148,7 @@ The default values for these keywords are
* *chemflag* = 0 * *chemflag* = 0
* *bnormflag* = 0 * *bnormflag* = 0
* *wselfallflag* = 0 * *wselfallflag* = 0
* *switchinnerflag* = 0
* *chunksize* = 32768 * *chunksize* = 32768
* *parallelthresh* = 8192 * *parallelthresh* = 8192
@ -189,6 +191,16 @@ corresponding *K*-vector of linear coefficients for element
which must equal the number of unique elements appearing in the LAMMPS which must equal the number of unique elements appearing in the LAMMPS
pair_coeff command, to avoid ambiguity in the number of coefficients. pair_coeff command, to avoid ambiguity in the number of coefficients.
The keyword *switchinnerflag* activates an additional switching function
that smoothly turns off contributions to the SNAP potential from neighbor
atoms at short separations. If *switchinnerflag* is set to 1 then
the additional keywords *rinner* and *drinner* must also be provided.
Each of these is followed by *nelements* values, where *nelements*
is the number of unique elements appearing in appearing in the LAMMPS
pair_coeff command. The element order should correspond to the order
in which elements first appear in the pair_coeff command reading from
left to right.
The keywords *chunksize* and *parallelthresh* are only applicable when The keywords *chunksize* and *parallelthresh* are only applicable when
using the pair style *snap* with the KOKKOS package on GPUs and are using the pair style *snap* with the KOKKOS package on GPUs and are
ignored otherwise. The *chunksize* keyword controls the number of atoms ignored otherwise. The *chunksize* keyword controls the number of atoms

34
doc/src/pair_style.rst
View File

@ -67,20 +67,34 @@ If the pair_style command has a cutoff argument, it sets global
cutoffs for all pairs of atom types. The distance(s) can be smaller cutoffs for all pairs of atom types. The distance(s) can be smaller
or larger than the dimensions of the simulation box. or larger than the dimensions of the simulation box.
Typically, the global cutoff value can be overridden for a specific In many cases, the global cutoff value can be overridden for a
pair of atom types by the :doc:`pair_coeff <pair_coeff>` command. The specific pair of atom types by the :doc:`pair_coeff <pair_coeff>`
pair style settings (including global cutoffs) can be changed by a command.
subsequent pair_style command using the same style. This will reset
the cutoffs for all atom type pairs, including those previously set If a new pair_style command is specified with a new style, all
explicitly by a :doc:`pair_coeff <pair_coeff>` command. The exceptions previous :doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify
to this are that pair_style *table* and *hybrid* settings cannot be <pair_modify>` command settings are erased; those commands must be
reset. A new pair_style command for these styles will wipe out all re-specified if necessary.
previously specified pair_coeff values.
If a new pair_style command is specified with the same style, then
only the global settings in that command are reset. Any previous
doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify <pair_modify>`
command settings are preserved. The only exception is that if the
global cutoff in the pair_style command is changed, it will override
the corresponding cutoff in any of the previous doc:`pair_modify
<pair_coeff>` commands.
Two pair styles which do not follow this rule are the pair_style
*table* and *hybrid* commands. A new pair_style command for these
styles will wipe out all previously specified doc:`pair_coeff
<pair_coeff>` and :doc:`pair_modify <pair_modify>` settings, including
for the sub-styles of the *hybrid* command.
---------- ----------
Here is an alphabetic list of pair styles defined in LAMMPS. They are Here is an alphabetic list of pair styles defined in LAMMPS. They are
also listed in more compact form on the :doc:`Commands pair <Commands_pair>` doc page. also listed in more compact form on the :doc:`Commands pair
<Commands_pair>` doc page.
Click on the style to display the formula it computes, any additional Click on the style to display the formula it computes, any additional
arguments specified in the pair_style command, and coefficients arguments specified in the pair_style command, and coefficients

9
doc/src/plugin.rst
View File

@ -56,6 +56,15 @@ styles and names.
The *clear* command will unload all currently loaded plugins. The *clear* command will unload all currently loaded plugins.
.. admonition:: Automatic loading of plugins
:class: note
When the environment variable ``LAMMPS_PLUGIN_PATH`` is set, then
LAMMPS will search the directory (or directories) listed in this path
for files with names that end in ``plugin.so``
(e.g. ``helloplugin.so``) and will try to load the contained plugins
automatically at start-up.
Restrictions Restrictions
"""""""""""" """"""""""""

58
doc/src/shell.rst
View File

@ -20,8 +20,9 @@ Syntax
dir1,dir2 = one or more directories to create dir1,dir2 = one or more directories to create
*mv* args = old new *mv* args = old new
old = old filename old = old filename
new = new filename new = new filename or destination folder
*rm* args = file1 file2 ... *rm* args = [-f] file1 file2 ...
-f = turn off warnings (optional)
file1,file2 = one or more filenames to delete file1,file2 = one or more filenames to delete
*rmdir* args = dir1 dir2 ... *rmdir* args = dir1 dir2 ...
dir1,dir2 = one or more directories to delete dir1,dir2 = one or more directories to delete
@ -36,8 +37,8 @@ Examples
shell cd sub1 shell cd sub1
shell cd .. shell cd ..
shell mkdir tmp1 tmp2 tmp3 shell mkdir tmp1 tmp2/tmp3
shell rmdir tmp1 shell rmdir tmp1 tmp2
shell mv log.lammps hold/log.1 shell mv log.lammps hold/log.1
shell rm TMP/file1 TMP/file2 shell rm TMP/file1 TMP/file2
shell putenv LAMMPS_POTENTIALS=../../potentials shell putenv LAMMPS_POTENTIALS=../../potentials
@ -50,34 +51,39 @@ Description
Execute a shell command. A few simple file-based shell commands are Execute a shell command. A few simple file-based shell commands are
supported directly, in Unix-style syntax. Any command not listed supported directly, in Unix-style syntax. Any command not listed
above is passed as-is to the C-library system() call, which invokes above is passed as-is to the C-library system() call, which invokes
the command in a shell. the command in a shell. To use the external executable instead of
the built-in version one needs to use a full path, for example
*/bin/rm* instead of *rm*. The built-in commands will also work
on operating systems, that do not - by default - provide the
corresponding external executables (like *mkdir* on Windows).
This is means to invoke other commands from your input script. For This command provides a ways to invoke custom commands or executables
example, you can move files around in preparation for the next section from your input script. For example, you can move files around in
of the input script. Or you can run a program that pre-processes data preparation for the next section of the input script. Or you can run a
for input into LAMMPS. Or you can run a program that post-processes program that pre-processes data for input into LAMMPS. Or you can run a
LAMMPS output data. program that post-processes LAMMPS output data.
With the exception of *cd*, all commands, including ones invoked via a With the exception of *cd*, all commands, including ones invoked via a
system() call, are executed by only a single processor, so that system() call, are executed by only a single processor, so that
files/directories are not being manipulated by multiple processors. files/directories are not being manipulated by multiple processors
concurrently which may result in unexpected errors or corrupted files.
The *cd* command executes the Unix "cd" command to change the working The *cd* command changes the current working directory similar to
directory. All subsequent LAMMPS commands that read/write files will the ``cd`` command. All subsequent LAMMPS commands that read/write files
use the new directory. All processors execute this command. will use the new directory. All processors execute this command.
The *mkdir* command executes the Unix "mkdir" command to create one or The *mkdir* command creates directories similar to the Unix ``mkdir -p``
more directories. command. That is, it will attempt to create the entire path of
sub-directories if they do not exist yet.
The *mv* command executes the Unix "mv" command to rename a file and/or The *mv* command renames a file and/or moves it to a new directory.
move it to a new directory. It cannot rename files across filesystem boundaries or between drives.
The *rm* command executes the Unix "rm" command to remove one or more The *rm* command deletes file similar to the Unix ``rm`` command.
files.
The *rmdir* command executes the Unix "rmdir" command to remove one or The *rmdir* command deletes directories similar to Unix ``rmdir`` command.
more directories. A directory must be empty to be successfully If a directory is not empty, its contents are also removed recursively
removed. similar to the Unix ``rm -r`` command.
The *putenv* command defines or updates an environment variable directly. The *putenv* command defines or updates an environment variable directly.
Since this command does not pass through the shell, no shell variable Since this command does not pass through the shell, no shell variable
@ -107,9 +113,9 @@ with 3 arguments: file1 10 file2.
Restrictions Restrictions
"""""""""""" """"""""""""
LAMMPS does not detect errors or print warnings when any of these LAMMPS will do a best effort to detect errors and print suitable
commands execute. E.g. if the specified directory does not exist, warnings, but due to the nature of delegating commands to the C-library
executing the *cd* command will silently do nothing. system() call, this is not always reliable.
Related commands Related commands
"""""""""""""""" """"""""""""""""

7
doc/utils/check-styles.py
View File

@ -256,12 +256,13 @@ print("Total number of style index entries:", total_index)
skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species') skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species')
skip_pair = ('meam/c','lj/sf','reax/c') skip_pair = ('meam/c','lj/sf','reax/c')
skip_compute = ('pressure/cylinder')
counter = 0 counter = 0
counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",command,'Command',suffix=True) counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",command,'Command',suffix=True)
counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",compute,'Compute',suffix=True) counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",compute,'Compute',skip=skip_compute,suffix=True)
counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",compute,'Compute',suffix=False) counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",compute,'Compute',skip=skip_compute,suffix=False)
counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",fix,'Fix',skip=skip_fix,suffix=True) counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",fix,'Fix',skip=skip_fix,suffix=True)
counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",fix,'Fix',skip=skip_fix,suffix=False) counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",fix,'Fix',skip=skip_fix,suffix=False)
counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",pair,'Pair',skip=skip_pair,suffix=True) counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",pair,'Pair',skip=skip_pair,suffix=True)
@ -281,7 +282,7 @@ if counter:
counter = 0 counter = 0
counter += check_style_index("compute", compute, index["compute"]) counter += check_style_index("compute", compute, index["compute"], skip=['pressure/cylinder'])
counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species']) counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species'])
counter += check_style_index("angle_style", angle, index["angle_style"]) counter += check_style_index("angle_style", angle, index["angle_style"])
counter += check_style_index("bond_style", bond, index["bond_style"]) counter += check_style_index("bond_style", bond, index["bond_style"])

41
doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
View File

@ -5,13 +5,18 @@ From https://github.com/ryan-roemer/sphinx-bootstrap-theme.
""" """
from os import path from os import path
from sys import version_info as python_version
import sphinx from sphinx import version_info as sphinx_version
from sphinx.locale import _
from sphinx.util.logging import getLogger
__version__ = '0.5.0' __version__ = '1.0.0'
__version_full__ = __version__ __version_full__ = __version__
logger = getLogger(__name__)
def get_html_theme_path(): def get_html_theme_path():
"""Return list of HTML theme paths.""" """Return list of HTML theme paths."""
@ -19,16 +24,40 @@ def get_html_theme_path():
return cur_dir return cur_dir
def config_initiated(app, config):
theme_options = config.html_theme_options or {}
if theme_options.get('canonical_url'):
logger.warning(
_('The canonical_url option is deprecated, use the html_baseurl option from Sphinx instead.')
)
# See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package # See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package
def setup(app): def setup(app):
if sphinx.version_info >= (1, 6, 0): if python_version[0] < 3:
# Register the theme that can be referenced without adding a theme path logger.warning("Python 2 is deprecated with sphinx_rtd_theme, update to Python 3")
app.add_html_theme('sphinx_rtd_theme', path.abspath(path.dirname(__file__))) app.require_sphinx('1.6')
if sphinx_version <= (2, 0, 0):
logger.warning("Sphinx 1.x is deprecated with sphinx_rtd_theme, update to Sphinx 2.x or greater")
if not app.config.html_experimental_html5_writer:
logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme")
else:
if app.config.html4_writer:
logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme")
if sphinx.version_info >= (1, 8, 0): # Register the theme that can be referenced without adding a theme path
app.add_html_theme('lammps_theme', path.abspath(path.dirname(__file__)))
if sphinx_version >= (1, 8, 0):
# Add Sphinx message catalog for newer versions of Sphinx # Add Sphinx message catalog for newer versions of Sphinx
# See http://www.sphinx-doc.org/en/master/extdev/appapi.html#sphinx.application.Sphinx.add_message_catalog # See http://www.sphinx-doc.org/en/master/extdev/appapi.html#sphinx.application.Sphinx.add_message_catalog
rtd_locale_path = path.join(path.abspath(path.dirname(__file__)), 'locale') rtd_locale_path = path.join(path.abspath(path.dirname(__file__)), 'locale')
app.add_message_catalog('sphinx', rtd_locale_path) app.add_message_catalog('sphinx', rtd_locale_path)
app.connect('config-inited', config_initiated)
# sphinx emits the permalink icon for headers, so choose one more in keeping with our theme
if sphinx_version >= (3, 5, 0):
app.config.html_permalinks_icon = "\uf0c1"
else:
app.config.html_add_permalinks = "\uf0c1"
return {'parallel_read_safe': True, 'parallel_write_safe': True} return {'parallel_read_safe': True, 'parallel_write_safe': True}

115
doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
View File

@ -1,86 +1,79 @@
{# Support for Sphinx 1.3+ page_source_suffix, but don't break old builds. #} {%- if meta is defined and meta is not none %}
{%- set check_meta = True %}
{%- else %}
{%- set check_meta = False %}
{%- endif %}
{% if page_source_suffix %} {%- if check_meta and 'github_url' in meta %}
{% set suffix = page_source_suffix %} {%- set display_github = True %}
{% else %} {%- endif %}
{% set suffix = source_suffix %}
{% endif %}
{% if meta is defined and meta is not none %} {%- if check_meta and 'bitbucket_url' in meta %}
{% set check_meta = True %} {%- set display_bitbucket = True %}
{% else %} {%- endif %}
{% set check_meta = False %}
{% endif %}
{% if check_meta and 'github_url' in meta %} {%- if check_meta and 'gitlab_url' in meta %}
{% set display_github = True %} {%- set display_gitlab = True %}
{% endif %} {%- endif %}
{% if check_meta and 'bitbucket_url' in meta %} {%- set display_vcs_links = display_vcs_links if display_vcs_links is defined else True %}
{% set display_bitbucket = True %}
{% endif %}
{% if check_meta and 'gitlab_url' in meta %}
{% set display_gitlab = True %}
{% endif %}
{% set display_vcs_links = display_vcs_links if display_vcs_links is defined else True %}
<div role="navigation" aria-label="breadcrumbs navigation">
{#- Translators: This is an ARIA section label for page links, including previous/next page link and links to GitHub/GitLab/etc. -#}
<div role="navigation" aria-label="{{ _('Page navigation') }}">
<ul class="wy-breadcrumbs"> <ul class="wy-breadcrumbs">
{% block breadcrumbs %} {%- block breadcrumbs %}
<li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a> &raquo;</li> <li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a> &raquo;</li>
{% for doc in parents %} {%- for doc in parents %}
<li><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li> <li><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li>
{% endfor %} {%- endfor %}
<li>{{ title }}</li> <li>{{ title }}</li>
{% endblock %} {%- endblock %}
{% block breadcrumbs_aside %} {%- block breadcrumbs_aside %}
<li class="wy-breadcrumbs-aside"> <li class="wy-breadcrumbs-aside">
{% if hasdoc(pagename) and display_vcs_links %} {%- if hasdoc(pagename) and display_vcs_links %}
{% if display_github %} {%- if display_github %}
{% if check_meta and 'github_url' in meta %} {%- if check_meta and 'github_url' in meta %}
<!-- User defined GitHub URL --> <!-- User defined GitHub URL -->
<a href="{{ meta['github_url'] }}" class="fa fa-github"> {{ _('Edit on GitHub') }}</a> <a href="{{ meta['github_url'] }}" class="fa fa-github"> {{ _('Edit on GitHub') }}</a>
{% else %} {%- else %}
<a href="https://{{ github_host|default("github.com") }}/{{ github_user }}/{{ github_repo }}/{{ theme_vcs_pageview_mode|default("blob") }}/{{ github_version }}{{ conf_py_path }}{{ pagename }}{{ suffix }}" class="fa fa-github"> {{ _('Edit on GitHub') }}</a> <a href="https://{{ github_host|default("github.com") }}/{{ github_user }}/{{ github_repo }}/{{ theme_vcs_pageview_mode or "blob" }}/{{ github_version }}{{ conf_py_path }}{{ pagename }}{{ page_source_suffix }}" class="fa fa-github"> {{ _('Edit on GitHub') }}</a>
{% endif %} {%- endif %}
{% elif display_bitbucket %} {%- elif display_bitbucket %}
{% if check_meta and 'bitbucket_url' in meta %} {%- if check_meta and 'bitbucket_url' in meta %}
<!-- User defined Bitbucket URL --> <!-- User defined Bitbucket URL -->
<a href="{{ meta['bitbucket_url'] }}" class="fa fa-bitbucket"> {{ _('Edit on Bitbucket') }}</a> <a href="{{ meta['bitbucket_url'] }}" class="fa fa-bitbucket"> {{ _('Edit on Bitbucket') }}</a>
{% else %} {%- else %}
<a href="https://bitbucket.org/{{ bitbucket_user }}/{{ bitbucket_repo }}/src/{{ bitbucket_version}}{{ conf_py_path }}{{ pagename }}{{ suffix }}?mode={{ theme_vcs_pageview_mode|default("view") }}" class="fa fa-bitbucket"> {{ _('Edit on Bitbucket') }}</a> <a href="https://bitbucket.org/{{ bitbucket_user }}/{{ bitbucket_repo }}/src/{{ bitbucket_version}}{{ conf_py_path }}{{ pagename }}{{ page_source_suffix }}?mode={{ theme_vcs_pageview_mode or "view" }}" class="fa fa-bitbucket"> {{ _('Edit on Bitbucket') }}</a>
{% endif %} {%- endif %}
{% elif display_gitlab %} {%- elif display_gitlab %}
{% if check_meta and 'gitlab_url' in meta %} {%- if check_meta and 'gitlab_url' in meta %}
<!-- User defined GitLab URL --> <!-- User defined GitLab URL -->
<a href="{{ meta['gitlab_url'] }}" class="fa fa-gitlab"> {{ _('Edit on GitLab') }}</a> <a href="{{ meta['gitlab_url'] }}" class="fa fa-gitlab"> {{ _('Edit on GitLab') }}</a>
{% else %} {%- else %}
<a href="https://{{ gitlab_host|default("gitlab.com") }}/{{ gitlab_user }}/{{ gitlab_repo }}/{{ theme_vcs_pageview_mode|default("blob") }}/{{ gitlab_version }}{{ conf_py_path }}{{ pagename }}{{ suffix }}" class="fa fa-gitlab"> {{ _('Edit on GitLab') }}</a> <a href="https://{{ gitlab_host|default("gitlab.com") }}/{{ gitlab_user }}/{{ gitlab_repo }}/{{ theme_vcs_pageview_mode or "blob" }}/{{ gitlab_version }}{{ conf_py_path }}{{ pagename }}{{ page_source_suffix }}" class="fa fa-gitlab"> {{ _('Edit on GitLab') }}</a>
{% endif %} {%- endif %}
{% elif show_source and source_url_prefix %} {%- elif show_source and source_url_prefix %}
<a href="{{ source_url_prefix }}{{ pagename }}{{ suffix }}">{{ _('View page source') }}</a> <a href="{{ source_url_prefix }}{{ pagename }}{{ page_source_suffix }}">{{ _('View page source') }}</a>
{% elif show_source and has_source and sourcename %} {%- elif show_source and has_source and sourcename %}
<a href="{{ pathto('_sources/' + sourcename, true)|e }}" rel="nofollow"> {{ _('View page source') }}</a> <a href="{{ pathto('_sources/' + sourcename, true)|e }}" rel="nofollow"> {{ _('View page source') }}</a>
{% endif %} {%- endif %}
<a href="https://www.lammps.org">Website</a> <a href="https://www.lammps.org">Website</a>
<a href="Commands_all.html">Commands</a> <a href="Commands_all.html">Commands</a>
{% endif %} {%- endif %}
</li> </li>
{% endblock %} {%- endblock %}
</ul> </ul>
{% if (theme_prev_next_buttons_location == 'top' or theme_prev_next_buttons_location == 'both') and (next or prev) %} {%- if (theme_prev_next_buttons_location == 'top' or theme_prev_next_buttons_location == 'both') and (next or prev) %}
<div class="rst-breadcrumbs-buttons" role="navigation" aria-label="breadcrumb navigation"> {#- Translators: This is an ARIA section label for sequential page links, such as previous and next page links. -#}
{% if next %} <div class="rst-breadcrumbs-buttons" role="navigation" aria-label="{{ _('Sequential page navigation') }}">
<a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n">{{ _('Next') }} <span class="fa fa-arrow-circle-right"></span></a> {%- if prev %}
{% endif %} <a href="{{ prev.link|e }}" class="btn btn-neutral float-left" title="{{ prev.title|striptags|e }}" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> {{ _('Previous') }}</a>
{% if prev %} {%- endif %}
<a href="{{ prev.link|e }}" class="btn btn-neutral float-left" title="{{ prev.title|striptags|e }}" accesskey="p"><span class="fa fa-arrow-circle-left"></span> {{ _('Previous') }}</a> {%- if next %}
{% endif %} <a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n">{{ _('Next') }} <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
{%- endif %}
</div> </div>
{% endif %} {%- endif %}
<hr/> <hr/>
</div> </div>

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@ -1,60 +1,61 @@
<footer> <footer>
{% if (theme_prev_next_buttons_location == 'bottom' or theme_prev_next_buttons_location == 'both') and (next or prev) %} {%- if (theme_prev_next_buttons_location == 'bottom' or theme_prev_next_buttons_location == 'both') and (next or prev) %}
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation"> {#- Translators: This is an ARIA section label for the footer section of the page. -#}
{% if next %} <div class="rst-footer-buttons" role="navigation" aria-label="{{ _('Footer') }}">
<a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n" rel="next">{{ _('Next') }} <span class="fa fa-arrow-circle-right"></span></a> {%- if prev %}
{% endif %} <a href="{{ prev.link|e }}" class="btn btn-neutral float-left" title="{{ prev.title|striptags|e }}" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> {{ _('Previous') }}</a>
{% if prev %} {%- endif %}
<a href="{{ prev.link|e }}" class="btn btn-neutral float-left" title="{{ prev.title|striptags|e }}" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> {{ _('Previous') }}</a> {%- if next %}
{% endif %} <a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n" rel="next">{{ _('Next') }} <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
{%- endif %}
</div> </div>
{% endif %} {%- endif %}
<hr/> <hr/>
<div role="contentinfo"> <div role="contentinfo">
{%- block contentinfo %}
<p> <p>
{%- if show_copyright %} {%- if show_copyright %}
{%- if hasdoc('copyright') %} {%- if hasdoc('copyright') %}
{% set path = pathto('copyright') %} {%- trans path=pathto('copyright'), copyright=copyright|e %}&#169; <a href="{{ path }}">Copyright</a> {{ copyright }}.{% endtrans %}
{% set copyright = copyright|e %}
&copy; <a href="{{ path }}">{% trans %}Copyright{% endtrans %}</a> {{ copyright }}
{%- else %} {%- else %}
{% set copyright = copyright|e %} {%- trans copyright=copyright|e %}&#169; Copyright {{ copyright }}.{% endtrans %}
&copy; {% trans %}Copyright{% endtrans %} {{ copyright }}
{%- endif %} {%- endif %}
{%- endif %} {%- endif %}
{%- if build_id and build_url %} {%- if build_id and build_url %}
<span class="build"> <span class="build">
{# Translators: Build is a noun, not a verb #} {#- Translators: Build is a noun, not a verb -#}
{% trans %}Build{% endtrans %} {%- trans %}Build{% endtrans -%}
<a href="{{ build_url }}">{{ build_id }}</a>. <a href="{{ build_url }}">{{ build_id }}</a>.
</span> </span>
{%- elif commit %} {%- elif commit %}
<span class="commit"> <span class="commit">
{# Translators: the phrase "revision" comes from Git, referring to a commit #} {#- Translators: the phrase "revision" comes from Git, referring to a commit #}
{% trans %}Revision{% endtrans %} <code>{{ commit }}</code>. {%- trans %}Revision{% endtrans %} <code>{{ commit }}</code>.
</span>
{%- elif last_updated %}
<span class="lastupdated">
{% trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %}
</span> </span>
{%- endif %} {%- endif %}
{%- if last_updated %}
<span class="lastupdated">
{%- trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %}
</span>
{%- endif -%}
</p> </p>
{%- endblock %}
</div> </div>
{%- if show_sphinx %} {% if show_sphinx %}
{% set sphinx_web = '<a href="https://www.sphinx-doc.org/">Sphinx</a>' %} {%- set sphinx_web = '<a href="https://www.sphinx-doc.org/">Sphinx</a>' %}
{% set readthedocs_web = '<a href="https://readthedocs.org">Read the Docs</a>' %} {%- set readthedocs_web = '<a href="https://readthedocs.org">Read the Docs</a>' %}
{# Translators: the variable "sphinx_web" is a link to the Sphinx project documentation with the text "Sphinx" #} {#- Translators: the variable "sphinx_web" is a link to the Sphinx project documentation with the text "Sphinx" #}
{% trans sphinx_web=sphinx_web, readthedocs_web=readthedocs_web %}Built with {{ sphinx_web }} using a{% endtrans %} {%- trans sphinx_web=sphinx_web, readthedocs_web=readthedocs_web %}Built with {{ sphinx_web }} using a{% endtrans %}
{# Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documenation #} {#- Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documenation #}
<a href="https://github.com/readthedocs/sphinx_rtd_theme">{% trans %}theme{% endtrans %}</a> <a href="https://github.com/readthedocs/sphinx_rtd_theme">{% trans %}theme{% endtrans %}</a>
{# Translators: this is always used as "provided by Read the Docs", and should not imply Read the Docs is an author of the generated documentation. #} {#- Translators: this is always used as "provided by Read the Docs", and should not imply Read the Docs is an author of the generated documentation. #}
{% trans %}provided by {{ readthedocs_web }}{% endtrans %}. {% trans %}provided by {{ readthedocs_web }}{% endtrans %}.
{%- endif %} {% endif %}
{%- block extrafooter %} {% endblock %} {%- block extrafooter %} {% endblock %}

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@ -7,44 +7,59 @@
{%- set titlesuffix = "" %} {%- set titlesuffix = "" %}
{%- endif %} {%- endif %}
{%- set lang_attr = 'en' if language == None else (language | replace('_', '-')) %} {%- set lang_attr = 'en' if language == None else (language | replace('_', '-')) %}
{%- set sphinx_writer = 'writer-html5' if html5_doctype else 'writer-html4' %} {%- set sphinx_writer = 'writer-html5' if html5_doctype else 'writer-html4' -%}
{# Build sphinx_version_info tuple from sphinx_version string in pure Jinja #}
{%- set (_ver_major, _ver_minor, _ver_bugfix) = sphinx_version.split('.') | map('int') -%}
{%- set sphinx_version_info = (_ver_major, _ver_minor, _ver_bugfix) -%}
<!DOCTYPE html> <!DOCTYPE html>
<html class="{{ sphinx_writer }}" lang="{{ lang_attr }}" > <html class="{{ sphinx_writer }}" lang="{{ lang_attr }}" >
<head> <head>
<meta charset="utf-8"> <meta charset="utf-8" />
{{ metatags }} {{- metatags }}
<meta name="viewport" content="width=device-width, initial-scale=1.0"> <meta name="viewport" content="width=device-width, initial-scale=1.0" />
{% block htmltitle %} {%- block htmltitle %}
<title>{{ title|striptags|e }}{{ titlesuffix }}</title> <title>{{ title|striptags|e }}{{ titlesuffix }}</title>
{% endblock %} {%- endblock -%}
{# CSS #} {#- CSS #}
<link rel="stylesheet" href="{{ pathto('_static/' + style, 1) }}" type="text/css" /> {%- if sphinx_version_info < (4, 0) -%}
<link rel="stylesheet" href="{{ pathto('_static/pygments.css', 1) }}" type="text/css" /> <link rel="stylesheet" href="{{ pathto('_static/' + style, 1) }}" type="text/css" />
<link rel="stylesheet" href="{{ pathto('_static/pygments.css', 1) }}" type="text/css" />
{%- endif %}
{%- for css in css_files %} {%- for css in css_files %}
{%- if css|attr("rel") %} {%- if css|attr("rel") %}
<link rel="{{ css.rel }}" href="{{ pathto(css.filename, 1) }}" type="text/css"{% if css.title is not none %} title="{{ css.title }}"{% endif %} /> <link rel="{{ css.rel }}" href="{{ pathto(css.filename, 1) }}" type="text/css"{% if css.title is not none %} title="{{ css.title }}"{% endif %} />
{%- else %} {%- else %}
<link rel="stylesheet" href="{{ pathto(css, 1) }}" type="text/css" /> <link rel="stylesheet" href="{{ pathto(css, 1) }}" type="text/css" />
{%- endif %} {%- endif %}
{%- endfor %} {%- endfor %}
{%- for cssfile in extra_css_files %} {%- for cssfile in extra_css_files %}
<link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" /> <link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" />
{%- endfor %} {%- endfor -%}
{# FAVICON #} {#- FAVICON #}
{% if favicon %} {%- if favicon %}
{%- if sphinx_version_info < (4, 0) -%}
<link rel="shortcut icon" href="{{ pathto('_static/' + favicon, 1) }}"/> <link rel="shortcut icon" href="{{ pathto('_static/' + favicon, 1) }}"/>
{% endif %} {%- else %}
<link rel="shortcut icon" href="{{ favicon_url }}"/>
{%- endif %}
{%- endif -%}
{#- CANONICAL URL (deprecated) #}
{%- if theme_canonical_url and not pageurl %}
<link rel="canonical" href="{{ theme_canonical_url }}{{ pagename }}.html"/>
{%- endif -%}
{#- CANONICAL URL #} {#- CANONICAL URL #}
{%- if pageurl %} {%- if pageurl %}
<link rel="canonical" href="{{ pageurl|e }}" /> <link rel="canonical" href="{{ pageurl|e }}" />
{%- endif -%} {%- endif -%}
{# JAVASCRIPTS #} {#- JAVASCRIPTS #}
{%- block scripts %} {%- block scripts %}
<!--[if lt IE 9]> <!--[if lt IE 9]>
<script src="{{ pathto('_static/js/html5shiv.min.js', 1) }}"></script> <script src="{{ pathto('_static/js/html5shiv.min.js', 1) }}"></script>
@ -55,13 +70,15 @@
{%- if not embedded %} {%- if not embedded %}
{# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #} {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #}
{% if sphinx_version >= "1.8.0" %} {%- if sphinx_version_info >= (1, 8) -%}
<script type="text/javascript" id="documentation_options" data-url_root="{{ pathto('', 1) }}" src="{{ pathto('_static/documentation_options.js', 1) }}"></script> {%- if sphinx_version_info < (4, 0) -%}
<script id="documentation_options" data-url_root="{{ url_root }}" src="{{ pathto('_static/documentation_options.js', 1) }}"></script>
{%- endif -%}
{%- for scriptfile in script_files %} {%- for scriptfile in script_files %}
{{ js_tag(scriptfile) }} {{ js_tag(scriptfile) }}
{%- endfor %} {%- endfor %}
{% else %} {%- else %}
<script type="text/javascript"> <script>
var DOCUMENTATION_OPTIONS = { var DOCUMENTATION_OPTIONS = {
URL_ROOT:'{{ url_root }}', URL_ROOT:'{{ url_root }}',
VERSION:'{{ release|e }}', VERSION:'{{ release|e }}',
@ -73,12 +90,12 @@
}; };
</script> </script>
{%- for scriptfile in script_files %} {%- for scriptfile in script_files %}
<script type="text/javascript" src="{{ pathto(scriptfile, 1) }}"></script> <script src="{{ pathto(scriptfile, 1) }}"></script>
{%- endfor %} {%- endfor %}
{% endif %} {%- endif %}
<script type="text/javascript" src="{{ pathto('_static/js/theme.js', 1) }}"></script> <script src="{{ pathto('_static/js/theme.js', 1) }}"></script>
{# OPENSEARCH #} {#- OPENSEARCH #}
{%- if use_opensearch %} {%- if use_opensearch %}
<link rel="search" type="application/opensearchdescription+xml" <link rel="search" type="application/opensearchdescription+xml"
title="{% trans docstitle=docstitle|e %}Search within {{ docstitle }}{% endtrans %}" title="{% trans docstitle=docstitle|e %}Search within {{ docstitle }}{% endtrans %}"
@ -112,126 +129,124 @@
<body class="wy-body-for-nav"> <body class="wy-body-for-nav">
{% block extrabody %} {% endblock %} {%- block extrabody %} {% endblock %}
<div class="wy-grid-for-nav"> <div class="wy-grid-for-nav">
{# SIDE NAV, TOGGLES ON MOBILE #} {#- SIDE NAV, TOGGLES ON MOBILE #}
<nav data-toggle="wy-nav-shift" class="wy-nav-side"> <nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-scroll"> <div class="wy-side-scroll">
<div class="wy-side-nav-search" {% if theme_style_nav_header_background %} style="background: {{theme_style_nav_header_background}}" {% endif %}> <div class="wy-side-nav-search" {% if theme_style_nav_header_background %} style="background: {{theme_style_nav_header_background}}" {% endif %}>
{% block sidebartitle %} {%- block sidebartitle %}
{% if logo and theme_logo_only %} {%- if logo and theme_logo_only %}
<a href="{{ pathto(master_doc) }}"> <a href="{{ pathto(master_doc) }}">
{% else %} {%- else %}
<a href="{{ pathto(master_doc) }}" class="icon icon-home"> {{ project }} <a href="{{ pathto(master_doc) }}" class="icon icon-home"> {{ project }}
{% endif %} {%- endif %}
{% if logo %} {%- if logo %}
{# Not strictly valid HTML, but it's the only way to display/scale {#- Not strictly valid HTML, but it's the only way to display/scale
it properly, without weird scripting or heaps of work it properly, without weird scripting or heaps of work
#} #}
{%- if sphinx_version_info < (4, 0) -%}
<img src="{{ pathto('_static/' + logo, 1) }}" class="logo" alt="{{ _('Logo') }}"/> <img src="{{ pathto('_static/' + logo, 1) }}" class="logo" alt="{{ _('Logo') }}"/>
{% endif %} {%- else %}
<img src="{{ logo_url }}" class="logo" alt="{{ _('Logo') }}"/>
{%- endif %}
{%- endif %}
</a> </a>
{% if theme_display_version %} {%- if theme_display_version %}
<div class="lammps_version">Version: <b>{{ current_version }}</b></div> <div class="lammps_version">Version: <b>{{ current_version }}</b></div>
<div class="lammps_release">git info: {{ release }}</div> <div class="lammps_release">git info: {{ release }}</div>
{% endif %} {%- endif %}
{% include "searchbox.html" %} {%- include "searchbox.html" %}
{% endblock %} {%- endblock %}
</div> </div>
{% block navigation %} {%- block navigation %}
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation"> {#- Translators: This is an ARIA section label for the main navigation menu -#}
{% block menu %} <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="{{ _('Navigation menu') }}">
{# {%- block menu %}
The singlehtml builder doesn't handle this toctree call when the {%- set toctree = toctree(maxdepth=theme_navigation_depth|int,
toctree is empty. Skip building this for now. collapse=theme_collapse_navigation|tobool,
#} includehidden=theme_includehidden|tobool,
{% if 'singlehtml' not in builder %} titles_only=theme_titles_only|tobool) %}
{% set global_toc = toctree(maxdepth=theme_navigation_depth|int, {%- if toctree %}
collapse=theme_collapse_navigation|tobool, {{ toctree }}
includehidden=theme_includehidden|tobool, {%- else %}
titles_only=theme_titles_only|tobool) %}
{% endif %}
{% if global_toc %}
{{ global_toc }}
{% else %}
<!-- Local TOC --> <!-- Local TOC -->
<div class="local-toc">{{ toc }}</div> <div class="local-toc">{{ toc }}</div>
{% endif %} {%- endif %}
{% endblock %} {%- endblock %}
</div> </div>
{% endblock %} {%- endblock %}
</div> </div>
</nav> </nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"> <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
{# MOBILE NAV, TRIGGLES SIDE NAV ON TOGGLE #} {#- MOBILE NAV, TRIGGLES SIDE NAV ON TOGGLE #}
<nav class="wy-nav-top" aria-label="top navigation"> {#- Translators: This is an ARIA section label for the navigation menu that is visible when viewing the page on mobile devices -#}
{% block mobile_nav %} <nav class="wy-nav-top" aria-label="{{ _('Mobile navigation menu') }}" {% if theme_style_nav_header_background %} style="background: {{theme_style_nav_header_background}}" {% endif %}>
{%- block mobile_nav %}
<i data-toggle="wy-nav-top" class="fa fa-bars"></i> <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="{{ pathto(master_doc) }}">{{ project }}</a> <a href="{{ pathto(master_doc) }}">{{ project }}</a>
{% endblock %} {%- endblock %}
</nav> </nav>
<div class="wy-nav-content"> <div class="wy-nav-content">
{%- block content %} {%- block content %}
{% if theme_style_external_links|tobool %} {%- if theme_style_external_links|tobool %}
<div class="rst-content style-external-links"> <div class="rst-content style-external-links">
{% else %} {%- else %}
<div class="rst-content"> <div class="rst-content">
{% endif %} {%- endif %}
{% include "breadcrumbs.html" %} {% include "breadcrumbs.html" %}
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
{%- block document %} {%- block document %}
<div itemprop="articleBody"> <div itemprop="articleBody">
{% block body %}{% endblock %} {% block body %}{% endblock %}
</div> </div>
{% if self.comments()|trim %} {%- if self.comments()|trim %}
<div class="articleComments"> <div class="articleComments">
{% block comments %}{% endblock %} {%- block comments %}{% endblock %}
</div> </div>
{% endif%} {%- endif%}
</div> </div>
{%- endblock %} {%- endblock %}
{% include "footer.html" %} {% include "footer.html" %}
</div> </div>
{%- endblock %} {%- endblock %}
</div> </div>
</section> </section>
</div> </div>
{% include "versions.html" %} {% include "versions.html" -%}
<script type="text/javascript"> <script>
jQuery(function () { jQuery(function () {
SphinxRtdTheme.Navigation.enable({{ 'true' if theme_sticky_navigation|tobool else 'false' }}); SphinxRtdTheme.Navigation.enable({{ 'true' if theme_sticky_navigation|tobool else 'false' }});
}); });
</script> </script>
{# Do not conflict with RTD insertion of analytics script #} {#- Do not conflict with RTD insertion of analytics script #}
{% if not READTHEDOCS %} {%- if not READTHEDOCS %}
{% if theme_analytics_id %} {%- if theme_analytics_id %}
<!-- Theme Analytics --> <!-- Theme Analytics -->
<script async src="https://www.googletagmanager.com/gtag/js?id={{ theme_analytics_id }}"></script>
<script> <script>
(function(i,s,o,g,r,a,m){i['GoogleAnalyticsObject']=r;i[r]=i[r]||function(){ window.dataLayer = window.dataLayer || [];
(i[r].q=i[r].q||[]).push(arguments)},i[r].l=1*new Date();a=s.createElement(o), function gtag(){dataLayer.push(arguments);}
m=s.getElementsByTagName(o)[0];a.async=1;a.src=g;m.parentNode.insertBefore(a,m) gtag('js', new Date());
})(window,document,'script','https://www.google-analytics.com/analytics.js','ga');
ga('create', '{{ theme_analytics_id }}', 'auto'); gtag('config', '{{ theme_analytics_id }}', {
ga('send', 'pageview'); 'anonymize_ip': {{ 'true' if theme_analytics_anonymize_ip|tobool else 'false' }},
});
</script> </script>
{% endif %} {%- endif %}
{% endif %} {%- endif %}
{%- block footer %} {% endblock %} {%- block footer %} {% endblock %}

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@ -11,7 +11,7 @@ msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Tom Kunze <transifex.com@tomabrafix.de>, 2019\n" "Last-Translator: Tom Kunze <transifex.com@tomabrafix.de>, 2019\n"
"Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n" "Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n"
@ -22,37 +22,32 @@ msgstr ""
"Language: de\n" "Language: de\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Auf GitHub bearbeiten" msgstr "Auf GitHub bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Auf Bitbucket bearbeiten" msgstr "Auf Bitbucket bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Auf GitLab bearbeiten" msgstr "Auf GitLab bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Quelltext anzeigen" msgstr "Quelltext anzeigen"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Weiter"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Zurück" msgstr "Zurück"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Weiter"
msgstr "Copyright"
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Build" msgstr "Build"
@ -64,49 +59,53 @@ msgstr "Zuletzt aktualisiert am %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Erstellt mit %(sphinx_web)s mit einem" msgstr "Erstellt mit %(sphinx_web)s mit einem"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "bereitgestellt von %(readthedocs_web)s" msgstr "bereitgestellt von %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "%(docstitle)s durchsuchen" msgstr "%(docstitle)s durchsuchen"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Über diese Dokumentation" msgstr "Über diese Dokumentation"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Index" msgstr "Index"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Suche" msgstr "Suche"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "Bitte aktiviere JavaScript, um die Suchfunktion zu nutzen." msgstr "Bitte aktiviere JavaScript, um die Suchfunktion zu nutzen."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Suchergebnisse" msgstr "Suchergebnisse"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -119,7 +118,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Dokumentation durchsuchen" msgstr "Dokumentation durchsuchen"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versionen" msgstr "Versionen"
@ -135,9 +134,3 @@ msgstr "Projektübersicht"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Builds" msgstr "Builds"
#~ msgid "Docs"
#~ msgstr "Dokumentation"
#~ msgid "Free document hosting provided by"
#~ msgstr "Kostenloses Dokumentationen-Hosting zur Verfügung gestellt von"

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@ -8,7 +8,7 @@ msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 15:43-0600\n" "PO-Revision-Date: 2019-07-16 15:43-0600\n"
"Last-Translator: FULL NAME <EMAIL@ADDRESS>\n" "Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
"Language: en\n" "Language: en\n"
@ -19,42 +19,64 @@ msgstr ""
"Content-Transfer-Encoding: 8bit\n" "Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n" "Generated-By: Babel 2.8.0\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #. This is an ARIA section label for sequential page links, such as previous
msgid "Next" #. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous" msgid "Previous"
msgstr "" msgstr ""
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr ""
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr ""
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr ""
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "" msgstr ""
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "" msgstr ""
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "" msgstr ""
@ -65,59 +87,70 @@ msgstr ""
#. the variable "sphinx_web" is a link to the Sphinx project documentation with #. the variable "sphinx_web" is a link to the Sphinx project documentation with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "" msgstr ""
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "" msgstr ""
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:121 #: sphinx_rtd_theme/layout.html:114
msgid "Documentation Home" msgid "Copyright"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "" msgstr ""
#: sphinx_rtd_theme/search.html:29 #. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr ""
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr ""
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "" msgstr ""
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words " "Your search did not match any documents. Please make sure that all words "
"are spelled correctly and that you've selected enough categories." "are spelled correctly and that you've selected enough categories."
@ -127,7 +160,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "" msgstr ""
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "" msgstr ""
@ -154,3 +187,15 @@ msgstr ""
#~ msgid "Free document hosting provided by" #~ msgid "Free document hosting provided by"
#~ msgstr "" #~ msgstr ""
#~ msgid "Documentation Home"
#~ msgstr ""
#~ msgid "Breadcrumbs"
#~ msgstr ""
#~ msgid "Main"
#~ msgstr ""
#~ msgid "Top"
#~ msgstr ""

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@ -6,15 +6,15 @@
# #
# Translators: # Translators:
# Anthony <aj@ohess.org>, 2019 # Anthony <aj@ohess.org>, 2019
# Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2020 # Radina Matic <radina.matic@gmail.com>, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2020\n" "Last-Translator: Radina Matic <radina.matic@gmail.com>, 2021\n"
"Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n" "Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -23,107 +23,117 @@ msgstr ""
"Language: es\n" "Language: es\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Editar en GitHub" msgstr "Editar en GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Editar en Bitbucket" msgstr "Editar en Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Editar en GitLab" msgstr "Editar en GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Ver código fuente de la página" msgstr "Ver código fuente de la página"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Siguiente"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Anterior" msgstr "Anterior"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Siguiente"
msgstr "Derechos de autor"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Pie de página"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Derechos de autor</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Derechos de autor %(copyright)s."
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Construido" msgstr "Compilación"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Revisión" msgstr "Revisión"
#: sphinx_rtd_theme/footer.html:41 #: sphinx_rtd_theme/footer.html:41
#, python-format #, python-format
msgid "Last updated on %(last_updated)s." msgid "Last updated on %(last_updated)s."
msgstr "Actualizado por última vez en %(last_updated)s." msgstr "Actualizado por última vez el %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Construido con %(sphinx_web)s usando un" msgstr "Compilado con %(sphinx_web)s usando un"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "tema" msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "proporcionado por %(readthedocs_web)s" msgstr "proporcionado por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Buscar en %(docstitle)s" msgstr "Buscar en %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Sobre esta documentación" msgstr "Sobre esta documentación"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Índice" msgstr "Índice"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Búsqueda" msgstr "Búsqueda"
#: sphinx_rtd_theme/layout.html:121 #: sphinx_rtd_theme/layout.html:114
msgid "Documentation Home" msgid "Copyright"
msgstr "Inicio de Documentación" msgstr "Derechos de autor"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logotipo" msgstr "Logotipo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
"Por favor, active JavaScript para habilitar la funcionalidad de búsqueda." "Por favor, active JavaScript para habilitar la funcionalidad de búsqueda."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Resultados de la búsqueda" msgstr "Resultados de la búsqueda"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -136,7 +146,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Buscar documentos" msgstr "Buscar documentos"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versiones" msgstr "Versiones"
@ -155,10 +165,4 @@ msgstr "Página de Proyecto"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Construcciones" msgstr "Compilaciones"
#~ msgid "Docs"
#~ msgstr "Documentos"
#~ msgid "Free document hosting provided by"
#~ msgstr "Alojamiento gratuito de documentos proporcionado por"

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@ -6,15 +6,15 @@
# #
# Translators: # Translators:
# Anthony <aj@ohess.org>, 2020 # Anthony <aj@ohess.org>, 2020
# Ivar Smolin <okul@linux.ee>, 2020 # Ivar Smolin <okul@linux.ee>, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Ivar Smolin <okul@linux.ee>, 2020\n" "Last-Translator: Ivar Smolin <okul@linux.ee>, 2021\n"
"Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n" "Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -23,42 +23,52 @@ msgstr ""
"Language: et\n" "Language: et\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Muuda GitHubis" msgstr "Muuda GitHubis"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Muuda Bitbucketis" msgstr "Muuda Bitbucketis"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Muuda GitLabis" msgstr "Muuda GitLabis"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Vaata lehe lähtekoodi" msgstr "Vaata lehe lähtekoodi"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Järgmine"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Eelmine" msgstr "Eelmine"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Järgmine"
msgstr "Autoriõigus"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Jalus"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Autoriõigus</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Autoriõigus %(copyright)s."
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Ehitus" msgstr "Ehitus"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Redaktsioon" msgstr "Redaktsioon"
@ -70,52 +80,59 @@ msgstr "Viimati uuendatud %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Ehitatud %(sphinx_web)s'iga," msgstr "Ehitatud %(sphinx_web)s'iga,"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "kujundusteema" msgstr "kujundusteema"
#: sphinx_rtd_theme/layout.html:79 #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "on loonud %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Otsi dokumendist %(docstitle)s" msgstr "Otsi dokumendist %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Nende dokumentide kirjeldused" msgstr "Nende dokumentide kirjeldused"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Indeks" msgstr "Indeks"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Otsing" msgstr "Otsing"
#: sphinx_rtd_theme/layout.html:121 #: sphinx_rtd_theme/layout.html:114
msgid "Documentation Home" msgid "Copyright"
msgstr "Dokumentatsiooni kodu" msgstr "Autoriõigus"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "Otsimisfunktsiooni lubamiseks aktiveeri palun JavaScript" msgstr "Otsimisfunktsiooni lubamiseks aktiveeri palun JavaScript"
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Otsingu tulemused" msgstr "Otsingu tulemused"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -127,7 +144,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Otsi dokumente" msgstr "Otsi dokumente"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versioonid" msgstr "Versioonid"
@ -147,9 +164,3 @@ msgstr "Projekti kodu"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Ehitused" msgstr "Ehitused"
#~ msgid "Docs"
#~ msgstr "Dokumendid"
#~ msgid "Free document hosting provided by"
#~ msgstr "Dokumentatsiooni majutab tasuta"

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@ -0,0 +1,160 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Anthony <aj@ohess.org>, 2021\n"
"Language-Team: Persian (Iran) (https://www.transifex.com/readthedocs/teams/101354/fa_IR/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n"
"Language: fa_IR\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "ویرایش در GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "ویرایش در Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "ویرایش در GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "نمایش متن منبع صفحه"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "پیشین"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "بعدی"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">حق انتشار</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; حق انتشار%(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "ساخت"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "بازبینی"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "آخرین بروز رسانی در %(last_updated)s ."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "ساخته شده با %(sphinx_web)s"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "پوسته"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "تهیّه شده با %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "جستجو در %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "درباره این مستندات"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "فهرست"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "جستجوی"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "کپی رایت"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "آرم"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "لطفاً جاوا اسکریپت را فعّال کنید تا قابلیّت جستجو فعّال شود."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "نتایج جستجو"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"جستجوی شما با هیچ سندی مطابقت نداشت. لطفاً از درستی املای واژگان مطمئن شوید."
" هم‌چنین بررسی کنید آیا به اندازه کافی دسته بندی انتخاب کرده‌اید."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "جستجوی مستندات"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "نگارش‌ها"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "بارگیری‌ها"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "درباره‌ی خواندن مستندات"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "صفحه خانگی پروژه"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "ساخت‌ها"

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@ -5,16 +5,16 @@
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019. # FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
# #
# Translators: # Translators:
# Radina Matic <radina.matic@gmail.com>, 2020
# Anthony <aj@ohess.org>, 2020 # Anthony <aj@ohess.org>, 2020
# Radina Matic <radina.matic@gmail.com>, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Anthony <aj@ohess.org>, 2020\n" "Last-Translator: Radina Matic <radina.matic@gmail.com>, 2021\n"
"Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n" "Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -23,42 +23,52 @@ msgstr ""
"Language: fr\n" "Language: fr\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n" "Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Éditer sur GitHub" msgstr "Éditer sur GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Éditer sur Bitbucket" msgstr "Éditer sur Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Éditer sur GitLab" msgstr "Éditer sur GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Afficher la source de la page" msgstr "Afficher la source de la page"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Suivant"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Précédent" msgstr "Précédent"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Suivant"
msgstr "Droits d'auteur"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Pied de page"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Droits d'auteur</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Droits d'auteur %(copyright)s."
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Compilation" msgstr "Compilation"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Révision" msgstr "Révision"
@ -70,55 +80,59 @@ msgstr "Dernière mise à jour le %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Compilé avec %(sphinx_web)s en utilisant un" msgstr "Compilé avec %(sphinx_web)s en utilisant un"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "thème" msgstr "thème"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "fourni par %(readthedocs_web)s" msgstr "fourni par %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Rechercher dans %(docstitle)s" msgstr "Rechercher dans %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "À propos de cette documentation" msgstr "À propos de cette documentation"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Index" msgstr "Index"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Rechercher" msgstr "Rechercher"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Droits d'auteur"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "Activez JavaScript pour accéder à la fonction de recherche." msgstr "Activez JavaScript pour accéder à la fonction de recherche."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Résultats de la recherche" msgstr "Résultats de la recherche"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -131,7 +145,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Rechercher docs" msgstr "Rechercher docs"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versions" msgstr "Versions"
@ -139,6 +153,11 @@ msgstr "Versions"
msgid "Downloads" msgid "Downloads"
msgstr "Téléchargements" msgstr "Téléchargements"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "À propos de Read the Docs"
#: sphinx_rtd_theme/versions.html:26 #: sphinx_rtd_theme/versions.html:26
msgid "Project Home" msgid "Project Home"
msgstr "Accueil du projet" msgstr "Accueil du projet"
@ -146,9 +165,3 @@ msgstr "Accueil du projet"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Compilations" msgstr "Compilations"
#~ msgid "Docs"
#~ msgstr "Docs"
#~ msgid "Free document hosting provided by"
#~ msgstr "Hébergement gratuit de documents fourni par"

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@ -0,0 +1,190 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2021
# Maurizio Paglia <mpaglia0@gmail.com>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Maurizio Paglia <mpaglia0@gmail.com>, 2021\n"
"Language-Team: Italian (https://www.transifex.com/readthedocs/teams/101354/it/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n"
"Language: it\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Naviga tra le pagine"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Modifica su GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Modifica su Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Modifica su GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Visualizza sorgente pagina"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Naviga sequenzialmente tra le pagine"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Precedente"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Prossimo"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Piè di pagina"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Rev."
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisione"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Ultimo aggiornamento il %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Realizzato con %(sphinx_web)s e il tema"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fornito da %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Cerca in %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Nota sulla documentazione"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Ricerca"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu di navigazione"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu navigazione dispositivi mobili"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Devi attivare JavaScript per attivare la funzione di ricerca."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Risultati della ricerca"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"La tua ricerca non ha prodotto nessun risultato. Assicurati di aver scritto "
"correttamente tutti i termini cercati e di aver selezionato sufficienti "
"categorie."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Cerca documenti"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versioni"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Downloads"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Riguardo Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Home progetto"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Rev."

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@ -0,0 +1,188 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Tomas Straupis, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Tomas Straupis, 2021\n"
"Language-Team: Lithuanian (https://www.transifex.com/readthedocs/teams/101354/lt/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n"
"Language: lt\n"
"Plural-Forms: nplurals=4; plural=(n % 10 == 1 && (n % 100 > 19 || n % 100 < 11) ? 0 : (n % 10 >= 2 && n % 10 <=9) && (n % 100 > 19 || n % 100 < 11) ? 1 : n % 1 != 0 ? 2: 3);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Puslapių navigacija"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Keisti GitHub'e"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Keisti Bitbucket'e"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Keisti GitLab'e"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Žiūrėti puslapio šaltinį"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Puslapių navigacija iš eilės"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Ankstesnis"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Kitas"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Poraštė"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Surinkimas"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Versija"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Atnaujinta %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Surinkta su %(sphinx_web)s naudojant"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "temą"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "pateiktą %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Ieškoti %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Apie šiuos dokumentus"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indeksas"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Paieška"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Autorių teisės"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Navigacijos meniu"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Mobilios navigacijos meniu"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Prašome įjungti JavaScript, kad veiktų paieškos funkcionalumas."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Paieškos rezultatai"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Jūsų paieškai neatitiko nei vienas dokumentas. Prašome įsitikinti, kad visi "
"žodžiai parašyti teisingai ir kad parinkote pakankamai kategorijų."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Ieškoti dokumentuose"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versijos"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Atsisiuntimai"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Apie Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Projekto namai"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Surinkimai"

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@ -5,15 +5,15 @@
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019. # FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
# #
# Translators: # Translators:
# Jesse Tan, 2019 # Jesse Tan, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Jesse Tan, 2019\n" "Last-Translator: Jesse Tan, 2021\n"
"Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n" "Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -22,42 +22,64 @@ msgstr ""
"Language: nl\n" "Language: nl\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Paginanavigatie"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Bewerk op GitHub" msgstr "Bewerk op GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Bewerk op BitBucket" msgstr "Bewerk op BitBucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Bewerk op GitLab" msgstr "Bewerk op GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Bekijk paginabron" msgstr "Bekijk paginabron"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #. This is an ARIA section label for sequential page links, such as previous
msgid "Next" #. and next page links.
msgstr "Volgende" #: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navigatie voor gerelateerde pagina's"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous" msgid "Previous"
msgstr "Vorige" msgstr "Vorige"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Volgende"
msgstr "Copyright"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Voettekst"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Bouwresultaat" msgstr "Bouwresultaat"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Revisie" msgstr "Revisie"
@ -69,55 +91,70 @@ msgstr "Laatste update op %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Gebouwd met %(sphinx_web)s met een" msgstr "Gebouwd met %(sphinx_web)s met een"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "thema" msgstr "thema"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "geleverd door %(readthedocs_web)s" msgstr "geleverd door %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Zoek binnen %(docstitle)s" msgstr "Zoek binnen %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Over deze documenten" msgstr "Over deze documenten"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Index" msgstr "Index"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Zoek" msgstr "Zoek"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Navigatiemenu"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Navigatiemenu voor mobiel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "Zet JavaScript aan om de zoekfunctie mogelijk te maken." msgstr "Zet JavaScript aan om de zoekfunctie mogelijk te maken."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Zoekresultaten" msgstr "Zoekresultaten"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -129,7 +166,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Zoek in documentatie" msgstr "Zoek in documentatie"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versies" msgstr "Versies"
@ -149,9 +186,3 @@ msgstr "Project Home"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Bouwresultaten" msgstr "Bouwresultaten"
#~ msgid "Docs"
#~ msgstr "Documentatie"
#~ msgid "Free document hosting provided by"
#~ msgstr "Gratis hosting voor documentatie verzorgd door"

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@ -0,0 +1,137 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Michal Sniatala, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Michal Sniatala, 2021\n"
"Language-Team: Polish (https://www.transifex.com/readthedocs/teams/101354/pl/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n"
"Language: pl\n"
"Plural-Forms: nplurals=4; plural=(n==1 ? 0 : (n%10>=2 && n%10<=4) && (n%100<12 || n%100>14) ? 1 : n!=1 && (n%10>=0 && n%10<=1) || (n%10>=5 && n%10<=9) || (n%100>=12 && n%100<=14) ? 2 : 3);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Edytuj na GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Edytuj na Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Edytuj na GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Zobacz źródło strony"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Poprzedni"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Następny"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Prawa zastrzeżone</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Prawa zastrzeżone %(copyright)s."
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Ostatnia aktualizacja %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Zbudowano w %(sphinx_web)s używając"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "dostarczone przez %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Szukaj w %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "O tych dokumentach"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indeks"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Szukaj"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Prawa zastrzeżone"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Proszę aktywować obsługę JavaScript, aby włączyć funkcję wyszukiwania."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Wyniki wyszukiwania"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Nie znaleziono szukanej frazy. Upewnij się, że wszystkie słowa są napisane "
"poprawnie i że wybrałeś wystarczającą liczbę kategorii."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Szukaj"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Wersje"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Pobrania"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Na Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Strona projektu"

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@ -0,0 +1,161 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Ana Costa <anacosta.xl@gmail.com>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Ana Costa <anacosta.xl@gmail.com>, 2021\n"
"Language-Team: Portuguese (https://www.transifex.com/readthedocs/teams/101354/pt/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n"
"Language: pt\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Navegação da página"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Editar no GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Editar no Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Editar no GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Ver código-fonte da página"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navegação sequencial da página"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Anterior"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Seguinte"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Rodapé"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisão"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Última actualização em %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Compilado com %(sphinx_web)s usando um"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fornecido por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Procurar em %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Sobre estes documentos"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Índice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Pesquisar"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu de navegação"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu de navegação móvel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Por favor, active o JavaScript para permitir a função de pesquisa."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Resultados de Pesquisa"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"A sua pesquisa não encontrou nenhum documento. Por favor confirme que todas "
"as palavras estão bem escritas e que selecionou categorias suficientes."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Pesquisar docs"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versões"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Transferências"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "No Read the Docs"

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@ -5,15 +5,16 @@
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019. # FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
# #
# Translators: # Translators:
# Rafael Fontenelle <rffontenelle@gmail.com>, 2020 # Rafael Fontenelle <rffontenelle@gmail.com>, 2021
# Wellington Uemura <wellingtonuemura@gmail.com>, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Rafael Fontenelle <rffontenelle@gmail.com>, 2020\n" "Last-Translator: Wellington Uemura <wellingtonuemura@gmail.com>, 2021\n"
"Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n" "Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -22,42 +23,64 @@ msgstr ""
"Language: pt_BR\n" "Language: pt_BR\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n" "Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Navegação da página"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Editar no GitHub" msgstr "Editar no GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Editar no Bitbucket" msgstr "Editar no Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Editar no GitLab" msgstr "Editar no GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Ver código-fonte da página" msgstr "Ver código-fonte da página"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #. This is an ARIA section label for sequential page links, such as previous
msgid "Next" #. and next page links.
msgstr "Próximo" #: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navegação sequencial da página"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous" msgid "Previous"
msgstr "Anterior" msgstr "Anterior"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Próximo"
msgstr "Copyright"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Rodapé"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Direitos autorais</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Direitos autorais %(copyright)s."
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Compilação" msgstr "Compilação"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Revisão" msgstr "Revisão"
@ -69,56 +92,71 @@ msgstr "Última atualização em %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Compilado com %(sphinx_web)s usando um" msgstr "Compilado com %(sphinx_web)s usando um"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "tema" msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "fornecido por %(readthedocs_web)s" msgstr "fornecido por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Pesquisar em %(docstitle)s" msgstr "Pesquisar em %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Sobre esses documentos" msgstr "Sobre esses documentos"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Índice" msgstr "Índice"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Pesquisar" msgstr "Pesquisar"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu de navegação"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu de navegação móvel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
"Por favor, ative JavaScript para habilitar a funcionalidade de pesquisa." "Por favor, ative JavaScript para habilitar a funcionalidade de pesquisa."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Resultados da pesquisa" msgstr "Resultados da pesquisa"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -131,7 +169,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Pesquisar documentos" msgstr "Pesquisar documentos"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versões" msgstr "Versões"
@ -151,9 +189,3 @@ msgstr "Página inicial"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Compilações" msgstr "Compilações"
#~ msgid "Docs"
#~ msgstr "Docs"
#~ msgid "Free document hosting provided by"
#~ msgstr "Hospedagem de documentos livres fornecida por"

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@ -5,16 +5,16 @@
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019. # FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
# #
# Translators: # Translators:
# Dmitry Shachnev <mitya57@gmail.com>, 2019
# lvv83 <vlozhkin83@gmail.com>, 2019 # lvv83 <vlozhkin83@gmail.com>, 2019
# Dmitry Shachnev <mitya57@gmail.com>, 2021
# #
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: lvv83 <vlozhkin83@gmail.com>, 2019\n" "Last-Translator: Dmitry Shachnev <mitya57@gmail.com>, 2021\n"
"Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n" "Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n"
"MIME-Version: 1.0\n" "MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n" "Content-Type: text/plain; charset=UTF-8\n"
@ -23,42 +23,64 @@ msgstr ""
"Language: ru\n" "Language: ru\n"
"Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n" "Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Навигация по страницам"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Редактировать на GitHub" msgstr "Редактировать на GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Редактировать на BitBucket" msgstr "Редактировать на BitBucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Редактировать на GitLab" msgstr "Редактировать на GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Просмотреть исходный код страницы" msgstr "Просмотреть исходный код страницы"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #. This is an ARIA section label for sequential page links, such as previous
msgid "Next" #. and next page links.
msgstr "Следующая" #: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Навигация по соседним страницам"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous" msgid "Previous"
msgstr "Предыдущая" msgstr "Предыдущая"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Следующая"
msgstr "Авторские права"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Нижняя область"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Авторские права</a> %(copyright)s. "
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Авторские права %(copyright)s. "
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Сборка" msgstr "Сборка"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Ревизия" msgstr "Ревизия"
@ -70,55 +92,70 @@ msgstr "Последний раз обновлено %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Собрано при помощи %(sphinx_web)s с использованием" msgstr "Собрано при помощи %(sphinx_web)s с использованием"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "темы," msgstr "темы,"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "предоставленной %(readthedocs_web)s" msgstr "предоставленной %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Поиск в %(docstitle)s" msgstr "Поиск в %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Об этих документах" msgstr "Об этих документах"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Алфавитный указатель" msgstr "Алфавитный указатель"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Поиск" msgstr "Поиск"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Авторские права"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Логотип" msgstr "Логотип"
#: sphinx_rtd_theme/search.html:29 #. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Меню навигации"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Меню навигации для мобильных устройств"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "Активируйте JavaScript, чтобы использовать функционал поиска." msgstr "Активируйте JavaScript, чтобы использовать функционал поиска."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Результаты поиска" msgstr "Результаты поиска"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -130,7 +167,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Поиск в документации" msgstr "Поиск в документации"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Версии" msgstr "Версии"
@ -150,9 +187,3 @@ msgstr "Домашняя страница проекта"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Сборки" msgstr "Сборки"
#~ msgid "Docs"
#~ msgstr "Документация"
#~ msgid "Free document hosting provided by"
#~ msgstr "Бесплатный хостинг документов, предоставленный"

93
doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot
View File

@ -1,15 +1,15 @@
# Translations template for sphinx_rtd_theme. # Translations template for sphinx_rtd_theme.
# Copyright (C) 2020 ORGANIZATION # Copyright (C) 2021 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme # This file is distributed under the same license as the sphinx_rtd_theme
# project. # project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2020. # FIRST AUTHOR <EMAIL@ADDRESS>, 2021.
# #
#, fuzzy #, fuzzy
msgid "" msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 1.0.0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" "PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n"
"Last-Translator: FULL NAME <EMAIL@ADDRESS>\n" "Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
"Language-Team: LANGUAGE <LL@li.org>\n" "Language-Team: LANGUAGE <LL@li.org>\n"
@ -18,42 +18,64 @@ msgstr ""
"Content-Transfer-Encoding: 8bit\n" "Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.8.0\n" "Generated-By: Babel 2.8.0\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #. This is an ARIA section label for sequential page links, such as previous
msgid "Next" #. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "" msgstr ""
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous" msgid "Previous"
msgstr "" msgstr ""
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr ""
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr ""
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr ""
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "" msgstr ""
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "" msgstr ""
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "" msgstr ""
@ -64,59 +86,70 @@ msgstr ""
#. the variable "sphinx_web" is a link to the Sphinx project documentation with #. the variable "sphinx_web" is a link to the Sphinx project documentation with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "" msgstr ""
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "" msgstr ""
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:121 #: sphinx_rtd_theme/layout.html:114
msgid "Documentation Home" msgid "Copyright"
msgstr "" msgstr ""
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "" msgstr ""
#: sphinx_rtd_theme/search.html:29 #. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr ""
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr ""
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "" msgstr ""
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words " "Your search did not match any documents. Please make sure that all words "
"are spelled correctly and that you've selected enough categories." "are spelled correctly and that you've selected enough categories."
@ -126,7 +159,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "" msgstr ""
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "" msgstr ""

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65
doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po
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@ -11,7 +11,7 @@ msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Daniel Holmberg <daniel.holmberg97@gmail.com>, 2020\n" "Last-Translator: Daniel Holmberg <daniel.holmberg97@gmail.com>, 2020\n"
"Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n" "Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n"
@ -22,42 +22,37 @@ msgstr ""
"Language: sv\n" "Language: sv\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "Editera på GitHub" msgstr "Editera på GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Editera på Bitbucket" msgstr "Editera på Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "Editera på GitLab" msgstr "Editera på GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Visa sidkälla" msgstr "Visa sidkälla"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Nästa"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Tillbaka" msgstr "Tillbaka"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Nästa"
msgstr "Upphovsrätt"
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Bygg" msgstr "Bygg"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Ändra" msgstr "Ändra"
@ -69,60 +64,60 @@ msgstr "Senast uppdaterad %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "Gjord med %(sphinx_web)s med hjälp av" msgstr "Gjord med %(sphinx_web)s med hjälp av"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "tema" msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "erhållet av %(readthedocs_web)s" msgstr "erhållet av %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "Sök i %(docstitle)s" msgstr "Sök i %(docstitle)s"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Om dessa dokument" msgstr "Om dessa dokument"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Index" msgstr "Index"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Sök" msgstr "Sök"
#: sphinx_rtd_theme/layout.html:121 #: sphinx_rtd_theme/layout.html:114
msgid "Documentation Home" msgid "Copyright"
msgstr "Dokumentation Hem" msgstr "Upphovsrätt"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
"Var vänlig och aktivera JavaScript för att möjliggöra sökfunktionaliteten." "Var vänlig och aktivera JavaScript för att möjliggöra sökfunktionaliteten."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Sökresultat" msgstr "Sökresultat"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -134,7 +129,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Sök i dokumentationen" msgstr "Sök i dokumentationen"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Versioner" msgstr "Versioner"
@ -151,8 +146,6 @@ msgstr "På Read the Docs"
msgid "Project Home" msgid "Project Home"
msgstr "Projekt Hem" msgstr "Projekt Hem"
#~ msgid "Docs" #: sphinx_rtd_theme/versions.html:29
#~ msgstr "Dokumentation" msgid "Builds"
msgstr "Versioner"
#~ msgid "Free document hosting provided by"
#~ msgstr "Gratis dokumentations hysning erhållen av"

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56
doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po
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@ -11,7 +11,7 @@ msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: BouRock, 2020\n" "Last-Translator: BouRock, 2020\n"
"Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n" "Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n"
@ -22,42 +22,37 @@ msgstr ""
"Language: tr\n" "Language: tr\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n" "Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "GitHub'da Düzenle" msgstr "GitHub'da Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "Bitbucket'ta Düzenle" msgstr "Bitbucket'ta Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "GitLab'ta Düzenle" msgstr "GitLab'ta Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "Sayfa kaynağını görüntüle" msgstr "Sayfa kaynağını görüntüle"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "Sonraki"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "Önceki" msgstr "Önceki"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "Sonraki"
msgstr "Telif hakkı"
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "Oluşturma" msgstr "Oluşturma"
#. the phrase "revision" comes from Git, referring to a commit #. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:37 #: sphinx_rtd_theme/footer.html:36
msgid "Revision" msgid "Revision"
msgstr "Gözden geçirme" msgstr "Gözden geçirme"
@ -68,49 +63,53 @@ msgstr "Son olarak %(last_updated)s tarihinde güncellendi."
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "tema" msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "kullanılarak %(readthedocs_web)s tarafından sağlanmasıyla oluşturuldu" msgstr "kullanılarak %(readthedocs_web)s tarafından sağlanmasıyla oluşturuldu"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "%(docstitle)s içinde ara" msgstr "%(docstitle)s içinde ara"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "Bu belgeler hakkında" msgstr "Bu belgeler hakkında"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "Dizin" msgstr "Dizin"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "Arama" msgstr "Arama"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Telif hakkı"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "" msgstr ""
"Arama işlevselliğini etkinleştirmek için lütfen JavaScript'i etkinleştirin." "Arama işlevselliğini etkinleştirmek için lütfen JavaScript'i etkinleştirin."
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "Arama Sonuçları" msgstr "Arama Sonuçları"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -122,7 +121,7 @@ msgstr ""
msgid "Search docs" msgid "Search docs"
msgstr "Belgeleri arayın" msgstr "Belgeleri arayın"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "Sürümler" msgstr "Sürümler"
@ -142,6 +141,3 @@ msgstr "Proje Ana Sayfa"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "Oluşturmalar" msgstr "Oluşturmalar"
#~ msgid "Free document hosting provided by"
#~ msgstr "Ücretsiz belge barındırmayı sağlayan"

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@ -12,7 +12,7 @@ msgid ""
msgstr "" msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2020-05-06 13:38-0600\n" "POT-Creation-Date: 2021-09-13 13:35-0600\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Anthony <aj@ohess.org>, 2020\n" "Last-Translator: Anthony <aj@ohess.org>, 2020\n"
"Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n" "Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n"
@ -23,40 +23,40 @@ msgstr ""
"Language: zh_CN\n" "Language: zh_CN\n"
"Plural-Forms: nplurals=1; plural=0;\n" "Plural-Forms: nplurals=1; plural=0;\n"
#: sphinx_rtd_theme/breadcrumbs.html:43 sphinx_rtd_theme/breadcrumbs.html:45 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub" msgid "Edit on GitHub"
msgstr "在 GitHub 上修改" msgstr "在 GitHub 上修改"
#: sphinx_rtd_theme/breadcrumbs.html:50 sphinx_rtd_theme/breadcrumbs.html:52 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket" msgid "Edit on Bitbucket"
msgstr "在 Bitbucket 上修改" msgstr "在 Bitbucket 上修改"
#: sphinx_rtd_theme/breadcrumbs.html:57 sphinx_rtd_theme/breadcrumbs.html:59 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab" msgid "Edit on GitLab"
msgstr "在 GitLab 上修改" msgstr "在 GitLab 上修改"
#: sphinx_rtd_theme/breadcrumbs.html:62 sphinx_rtd_theme/breadcrumbs.html:64 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source" msgid "View page source"
msgstr "查看页面源码" msgstr "查看页面源码"
#: sphinx_rtd_theme/breadcrumbs.html:74 sphinx_rtd_theme/footer.html:5 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Next"
msgstr "下一页"
#: sphinx_rtd_theme/breadcrumbs.html:77 sphinx_rtd_theme/footer.html:8
msgid "Previous" msgid "Previous"
msgstr "上一页" msgstr "上一页"
#: sphinx_rtd_theme/footer.html:21 sphinx_rtd_theme/footer.html:24 #: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
#: sphinx_rtd_theme/layout.html:96 msgid "Next"
msgid "Copyright" msgstr "下一页"
msgstr "版权所有"
#. Build is a noun, not a verb #. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:31 #: sphinx_rtd_theme/footer.html:30
msgid "Build" msgid "Build"
msgstr "构建" msgstr "构建"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "修订"
#: sphinx_rtd_theme/footer.html:41 #: sphinx_rtd_theme/footer.html:41
#, python-format #, python-format
msgid "Last updated on %(last_updated)s." msgid "Last updated on %(last_updated)s."
@ -65,55 +65,59 @@ msgstr "最后更新时间 %(last_updated)s。"
#. the variable "sphinx_web" is a link to the Sphinx project documentation #. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with #. with
#. the text "Sphinx" #. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:52 #: sphinx_rtd_theme/footer.html:53
#, python-format #, python-format
msgid "Built with %(sphinx_web)s using a" msgid "Built with %(sphinx_web)s using a"
msgstr "利用 %(sphinx_web)s 构建，使用了 " msgstr "利用 %(sphinx_web)s 构建，使用了 "
#. "theme" refers to a theme for Sphinx, which alters the appearance of the #. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documenation #. generated documenation
#: sphinx_rtd_theme/footer.html:54 #: sphinx_rtd_theme/footer.html:55
msgid "theme" msgid "theme"
msgstr "主题" msgstr "主题"
#. this is always used as "provided by Read the Docs", and should not imply #. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation. #. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:56 #: sphinx_rtd_theme/footer.html:57
#, python-format #, python-format
msgid "provided by %(readthedocs_web)s" msgid "provided by %(readthedocs_web)s"
msgstr "由 %(readthedocs_web)s开发" msgstr "由 %(readthedocs_web)s开发"
#: sphinx_rtd_theme/layout.html:79 #: sphinx_rtd_theme/layout.html:97
#, python-format #, python-format
msgid "Search within %(docstitle)s" msgid "Search within %(docstitle)s"
msgstr "在 %(docstitle)s中搜索" msgstr "在 %(docstitle)s中搜索"
#: sphinx_rtd_theme/layout.html:87 #: sphinx_rtd_theme/layout.html:105
msgid "About these documents" msgid "About these documents"
msgstr "关于此文档" msgstr "关于此文档"
#: sphinx_rtd_theme/layout.html:90 #: sphinx_rtd_theme/layout.html:108
msgid "Index" msgid "Index"
msgstr "索引" msgstr "索引"
#: sphinx_rtd_theme/layout.html:93 sphinx_rtd_theme/search.html:11 #: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search" msgid "Search"
msgstr "搜索" msgstr "搜索"
#: sphinx_rtd_theme/layout.html:128 #: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "版权所有"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo" msgid "Logo"
msgstr "Logo" msgstr "Logo"
#: sphinx_rtd_theme/search.html:29 #: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality." msgid "Please activate JavaScript to enable the search functionality."
msgstr "请启用 JavaScript 以便使用搜索功能" msgstr "请启用 JavaScript 以便使用搜索功能"
#. Search is a noun, not a verb #. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:37 #: sphinx_rtd_theme/search.html:39
msgid "Search Results" msgid "Search Results"
msgstr "搜索结果" msgstr "搜索结果"
#: sphinx_rtd_theme/search.html:39 #: sphinx_rtd_theme/search.html:41
msgid "" msgid ""
"Your search did not match any documents. Please make sure that all words are" "Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories." " spelled correctly and that you've selected enough categories."
@ -123,7 +127,7 @@ msgstr "您的搜索没有匹配到任何文档。请确保所有单词拼写正
msgid "Search docs" msgid "Search docs"
msgstr "在文档中搜索" msgstr "在文档中搜索"
#: sphinx_rtd_theme/versions.html:11 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions" msgid "Versions"
msgstr "版本列表" msgstr "版本列表"
@ -143,9 +147,3 @@ msgstr "项目首页"
#: sphinx_rtd_theme/versions.html:29 #: sphinx_rtd_theme/versions.html:29
msgid "Builds" msgid "Builds"
msgstr "构建" msgstr "构建"
#~ msgid "Docs"
#~ msgstr "文档"
#~ msgid "Free document hosting provided by"
#~ msgstr "此文档免费托管于"

4
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2
doc/utils/sphinx-config/_themes/lammps_theme/theme.conf
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@ -5,6 +5,7 @@ pygments_style = default
[options] [options]
analytics_id = analytics_id =
analytics_anonymize_ip = False
collapse_navigation = False collapse_navigation = False
sticky_navigation = False sticky_navigation = False
navigation_depth = 4 navigation_depth = 4
@ -15,3 +16,4 @@ display_version = True
prev_next_buttons_location = both prev_next_buttons_location = both
style_external_links = True style_external_links = True
style_nav_header_background = style_nav_header_background =
vcs_pageview_mode =

12
doc/utils/sphinx-config/false_positives.txt
View File

@ -3,6 +3,7 @@ aat
abc abc
abf abf
ABI ABI
abi
abo abo
Abramyan Abramyan
absTol absTol
@ -41,6 +42,7 @@ advect
advection advection
advects advects
affine affine
Afrasiabian
Afshar Afshar
agilio agilio
Agilio Agilio
@ -1111,6 +1113,7 @@ funcs
functionalities functionalities
functionals functionals
funroll funroll
Furuholt
fx fx
fy fy
fz fz
@ -1593,6 +1596,7 @@ Ki
Kikugawa Kikugawa
kim kim
kinetostats kinetostats
Kirkwood
kJ kJ
kk kk
Klahn Klahn
@ -1923,7 +1927,9 @@ Mayoral
mbt mbt
MBytes MBytes
mc mc
mcmoves
McLachlan McLachlan
mcmoves
md md
mdf mdf
mdi mdi
@ -2224,6 +2230,7 @@ Nelement
Nelements Nelements
nelems nelems
nemd nemd
netapp
netcdf netcdf
netstat netstat
Nettleton Nettleton
@ -2288,6 +2295,7 @@ Nmin
Nmols Nmols
nn nn
nnodes nnodes
npits
nO nO
Nocedal Nocedal
nocite nocite
@ -2450,6 +2458,7 @@ ortho
orthonormal orthonormal
orthorhombic orthorhombic
Ortner Ortner
os
oso oso
Otype Otype
Ouadfel Ouadfel
@ -3315,6 +3324,7 @@ THz
Tigran Tigran
Tij Tij
Tildesley Tildesley
timeI
timespan timespan
timestamp timestamp
timestamps timestamps
@ -3617,6 +3627,7 @@ wget
Whelan Whelan
whitesmoke whitesmoke
whitespace whitespace
whl
Wi Wi
Wicaksono Wicaksono
widom widom
@ -3655,6 +3666,7 @@ xcm
Xcm Xcm
Xcode Xcode
xCORE xCORE
xdmf
Xeon Xeon
xflag xflag
xhi xhi

144
examples/PACKAGES/atc/drift_diffusion/in.convective_pulse
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@ -1,72 +1,72 @@
# DESCRIPTION: haynes-schockley # DESCRIPTION: haynes-schockley
echo both echo both
units metal units metal
variable V equal 5000.0 variable V equal 5000.0
variable n0 equal 0.085 variable n0 equal 0.085
variable dn equal 2.0*${n0} variable dn equal 2.0*${n0}
variable dt equal 0.0005 variable dt equal 0.0005
variable s equal 10 variable s equal 10
timestep ${dt} timestep ${dt}
atom_style atomic atom_style atomic
lattice fcc 1.0 lattice fcc 1.0
region simRegion block -50 50 0 1 0 1 region simRegion block -50 50 0 1 0 1
boundary f p p boundary f p p
create_box 1 simRegion create_box 1 simRegion
mass 1 1.0 # need to keep this mass 1 1.0 # need to keep this
atom_modify sort 0 1 atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC all atc convective_drift_diffusion Cu_cddm.mat fix AtC all atc convective_drift_diffusion Cu_cddm.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create 100 1 1 simRegion f p p fix_modify AtC mesh create 100 1 1 simRegion f p p
fix_modify AtC material all Cu fix_modify AtC material all Cu
fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF
# fix a temperature # fix a temperature
fix_modify AtC initial temperature all 300.0 fix_modify AtC initial temperature all 300.0
#fix_modify AtC initial electron_temperature all 300.0 #fix_modify AtC initial electron_temperature all 300.0
fix_modify AtC fix electron_temperature all 300. fix_modify AtC fix electron_temperature all 300.
#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. #fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300.
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0}
#fix_modify AtC fix electron_density all ${n0} #fix_modify AtC fix electron_density all ${n0}
# isolate system: # isolate system:
# diffusion: dn/dx = 0 # diffusion: dn/dx = 0
# drift : n = 0 # drift : n = 0
fix_modify AtC fix electron_density lbc ${n0} fix_modify AtC fix electron_density lbc ${n0}
fix_modify AtC fix electron_density rbc ${n0} fix_modify AtC fix electron_density rbc ${n0}
fix_modify AtC fix temperature lbc 300.0 fix_modify AtC fix temperature lbc 300.0
fix_modify AtC fix temperature rbc 300.0 fix_modify AtC fix temperature rbc 300.0
fix_modify AtC fix electron_temperature lbc 300.0 fix_modify AtC fix electron_temperature lbc 300.0
fix_modify AtC fix electron_temperature rbc 300.0 fix_modify AtC fix electron_temperature rbc 300.0
fix_modify AtC fix electric_potential all 0. fix_modify AtC fix electric_potential all 0.
fix_modify AtC extrinsic electron_integration implicit fix_modify AtC extrinsic electron_integration implicit
# electron velocity # electron velocity
fix_modify AtC initial electron_velocity x all 0. fix_modify AtC initial electron_velocity x all 0.
#fix_modify AtC fix electron_velocity x all 0. #fix_modify AtC fix electron_velocity x all 0.
fix_modify AtC initial electron_velocity y all 0. fix_modify AtC initial electron_velocity y all 0.
fix_modify AtC fix electron_velocity y all 0 fix_modify AtC fix electron_velocity y all 0
fix_modify AtC initial electron_velocity z all 0. fix_modify AtC initial electron_velocity z all 0.
fix_modify AtC fix electron_velocity z all 0. fix_modify AtC fix electron_velocity z all 0.
# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
thermo_modify format 1 %5i format 2 %7.2g thermo_modify format 1 %5i format 2 %7.2g
fix_modify AtC output convective_pulseFE $s text binary fix_modify AtC output convective_pulseFE $s text binary
thermo $s thermo $s
#run 100 #run 100
# free electric field and allow shielding # free electric field and allow shielding
fix_modify AtC unfix electric_potential all fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc -$V fix_modify AtC fix electric_potential lbc -$V
fix_modify AtC fix electric_potential rbc 0 fix_modify AtC fix electric_potential rbc 0
fix_modify AtC source electric_potential all ${n0} fix_modify AtC source electric_potential all ${n0}
fix_modify AtC extrinsic electron_integration implicit 10 fix_modify AtC extrinsic electron_integration implicit 10
run 100 run 100

132
examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger
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@ -1,66 +1,66 @@
# needs description # needs description
# DESCRIPTION: haynes-schockley # DESCRIPTION: haynes-schockley
# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) # poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A)
# w/ E = phi,x # w/ E = phi,x
echo both echo both
units metal units metal
variable dt equal 0.0000001 variable dt equal 0.0000001
variable s equal 1 variable s equal 1
variable L equal 10.0 variable L equal 10.0
variable N equal 40 variable N equal 40
variable T equal 30000.0 variable T equal 30000.0
variable E equal 0.5 variable E equal 0.5
timestep ${dt} timestep ${dt}
atom_style atomic atom_style atomic
lattice fcc 1.0 lattice fcc 1.0
region simRegion block 0 $L 0 1 0 1 region simRegion block 0 $L 0 1 0 1
boundary f p p boundary f p p
create_box 1 simRegion create_box 1 simRegion
mass 1 1.0 # need to keep this mass 1 1.0 # need to keep this
atom_modify sort 0 1 atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create $N 1 1 simRegion f p p fix_modify AtC mesh create $N 1 1 simRegion f p p
variable a equal $L-0.1 variable a equal $L-0.1
variable b equal $L+0.1 variable b equal $L+0.1
fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF
# ics/bcs : density consistent with wave function # ics/bcs : density consistent with wave function
fix_modify AtC initial temperature all 300.0 fix_modify AtC initial temperature all 300.0
fix_modify AtC fix temperature all 300.0 fix_modify AtC fix temperature all 300.0
fix_modify AtC initial electron_temperature all $T fix_modify AtC initial electron_temperature all $T
fix_modify AtC fix electron_temperature all $T fix_modify AtC fix electron_temperature all $T
fix_modify AtC initial electron_density all 0.0 fix_modify AtC initial electron_density all 0.0
#fix_modify AtC fix electron_density lbc 0 #fix_modify AtC fix electron_density lbc 0
#fix_modify AtC fix electron_density rbc 0 #fix_modify AtC fix electron_density rbc 0
fix_modify AtC initial electric_potential all 0.0 fix_modify AtC initial electric_potential all 0.0
fix_modify AtC initial electron_wavefunction all 0.0 fix_modify AtC initial electron_wavefunction all 0.0
fix_modify AtC fix electron_wavefunction lbc 0 fix_modify AtC fix electron_wavefunction lbc 0
fix_modify AtC fix electron_wavefunction rbc 0 fix_modify AtC fix electron_wavefunction rbc 0
thermo $s thermo $s
# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
thermo_modify format 1 %5i format 2 %7.2g thermo_modify format 1 %5i format 2 %7.2g
fix_modify AtC output ddm_schrodingerFE $s text fix_modify AtC output ddm_schrodingerFE $s text
fix_modify AtC extrinsic electron_integration implicit 1 fix_modify AtC extrinsic electron_integration implicit 1
fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100
fix_modify AtC unfix electric_potential all fix_modify AtC unfix electric_potential all
# ends zero # ends zero
fix_modify AtC fix electric_potential lbc 0 fix_modify AtC fix electric_potential lbc 0
fix_modify AtC fix electric_potential rbc 0 fix_modify AtC fix electric_potential rbc 0
run 1 run 1
# ends from gradient # ends from gradient
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0
run 1 run 1

150
examples/PACKAGES/atc/drift_diffusion/in.finite_well
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@ -1,75 +1,75 @@
#needs description #needs description
echo both echo both
units metal units metal
variable E equal 0.1 variable E equal 0.1
variable L equal 10.0 variable L equal 10.0
#variable N equal 100 #variable N equal 100
variable N equal 80 variable N equal 80
variable T equal 1000 variable T equal 1000
variable n0 equal 0.0001 variable n0 equal 0.0001
variable dn equal 2.0*${n0} variable dn equal 2.0*${n0}
variable dt equal 0.0000001 variable dt equal 0.0000001
variable s equal 1 variable s equal 1
timestep ${dt} timestep ${dt}
atom_style atomic atom_style atomic
lattice fcc 1.0 lattice fcc 1.0
variable a equal 0.5*$L variable a equal 0.5*$L
region simRegion block -$a $a 0 1 0 1 region simRegion block -$a $a 0 1 0 1
boundary f p p boundary f p p
create_box 1 simRegion create_box 1 simRegion
mass 1 1.0 # need to keep this mass 1 1.0 # need to keep this
atom_modify sort 0 1 atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create $N 1 1 simRegion f p p fix_modify AtC mesh create $N 1 1 simRegion f p p
variable a equal 0.2*$L+0.001 variable a equal 0.2*$L+0.001
fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF
fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF
fix_modify AtC material well Ge fix_modify AtC material well Ge
variable b equal $a-0.002 variable b equal $a-0.002
fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF
# ics/bcs # ics/bcs
fix_modify AtC initial temperature all 300.0 fix_modify AtC initial temperature all 300.0
fix_modify AtC fix temperature all 300.0 fix_modify AtC fix temperature all 300.0
# #
fix_modify AtC initial electron_temperature all $T fix_modify AtC initial electron_temperature all $T
fix_modify AtC fix electron_temperature all $T fix_modify AtC fix electron_temperature all $T
# #
fix_modify AtC initial electron_density all 0.0 fix_modify AtC initial electron_density all 0.0
#fix_modify AtC fix electron_density all -0.001 #fix_modify AtC fix electron_density all -0.001
#fix_modify AtC fix electron_density well 0.002 #fix_modify AtC fix electron_density well 0.002
# #
fix_modify AtC initial electric_potential all 0.0 fix_modify AtC initial electric_potential all 0.0
#fix_modify AtC fix electric_potential lbc 0.5 #fix_modify AtC fix electric_potential lbc 0.5
#fix_modify AtC fix electric_potential rbc 0.5 #fix_modify AtC fix electric_potential rbc 0.5
fix_modify AtC fix electric_potential lbc 0.0 fix_modify AtC fix electric_potential lbc 0.0
fix_modify AtC fix electric_potential rbc 0.0 fix_modify AtC fix electric_potential rbc 0.0
# #
fix_modify AtC initial electron_wavefunction all 0.0 fix_modify AtC initial electron_wavefunction all 0.0
fix_modify AtC fix electron_wavefunction lbc 0.0 fix_modify AtC fix electron_wavefunction lbc 0.0
fix_modify AtC fix electron_wavefunction rbc 0.0 fix_modify AtC fix electron_wavefunction rbc 0.0
thermo $s thermo $s
# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
thermo_modify format 1 %5i format 2 %7.2g thermo_modify format 1 %5i format 2 %7.2g
fix_modify AtC output finite_wellFE $s text fix_modify AtC output finite_wellFE $s text
fix_modify AtC extrinsic electron_integration implicit 3 fix_modify AtC extrinsic electron_integration implicit 3
fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30
variable m equal 1*$s variable m equal 1*$s
# (A) no field # (A) no field
run $m run $m
# (B) fixed boundary field # (B) fixed boundary field
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
run $m run $m

130
examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm
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@ -1,65 +1,65 @@
# needs description # needs description
# DESCRIPTION: haynes-schockley # DESCRIPTION: haynes-schockley
# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) # continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0)
# w/ J = D n,x + mu n phi,x # w/ J = D n,x + mu n phi,x
# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) # poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A)
# w/ E = phi,x # w/ E = phi,x
# NOTE: does not conserve electrons even with fixed E field and zero mobility # NOTE: does not conserve electrons even with fixed E field and zero mobility
# if J=0 --> n,x = mu/D n phi,x # if J=0 --> n,x = mu/D n phi,x
echo both echo both
units metal units metal
variable E equal 10.0 variable E equal 10.0
variable n0 equal 0.0001 variable n0 equal 0.0001
variable dn equal 2.0*${n0} variable dn equal 2.0*${n0}
variable dt equal 0.0000001 variable dt equal 0.0000001
timestep ${dt} timestep ${dt}
atom_style atomic atom_style atomic
lattice fcc 1.0 lattice fcc 1.0
region simRegion block -50 50 0 1 0 1 region simRegion block -50 50 0 1 0 1
boundary f p p boundary f p p
create_box 1 simRegion create_box 1 simRegion
mass 1 1.0 # need to keep this mass 1 1.0 # need to keep this
atom_modify sort 0 1 atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Si_ddm.mat fix AtC all atc drift_diffusion Si_ddm.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create 100 1 1 simRegion f p p fix_modify AtC mesh create 100 1 1 simRegion f p p
fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF
# fix a temperature # fix a temperature
fix_modify AtC initial temperature all 300.0 fix_modify AtC initial temperature all 300.0
fix_modify AtC initial electron_temperature all 300.0 fix_modify AtC initial electron_temperature all 300.0
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0}
# isolate system: # isolate system:
# diffusion: dn/dx = 0 # diffusion: dn/dx = 0
# drift : n = 0 # drift : n = 0
fix_modify AtC fix electron_density lbc ${n0} fix_modify AtC fix electron_density lbc ${n0}
fix_modify AtC fix electron_density rbc ${n0} fix_modify AtC fix electron_density rbc ${n0}
fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1
variable perm equal 0.06 variable perm equal 0.06
variable nD equal 1.0e-4 variable nD equal 1.0e-4
fix_modify AtC source electric_potential all ${nD} fix_modify AtC source electric_potential all ${nD}
variable s equal 10 variable s equal 10
thermo $s thermo $s
# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
thermo_modify format 1 %5i format 2 %7.2g thermo_modify format 1 %5i format 2 %7.2g
fix_modify AtC output no_atoms_ddmFE $s text fix_modify AtC output no_atoms_ddmFE $s text
fix_modify AtC extrinsic electron_integration implicit fix_modify AtC extrinsic electron_integration implicit
run 40 run 40
# free electric field and allow shielding # free electric field and allow shielding
fix_modify AtC unfix electric_potential all fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
fix_modify AtC extrinsic electron_integration implicit 10 fix_modify AtC extrinsic electron_integration implicit 10
run 40 run 40

158
examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm
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@ -1,79 +1,79 @@
# needs description # needs description
#AtC drift diffusion Coupling #AtC drift diffusion Coupling
# DESCRIPTION: # DESCRIPTION:
# electric potential solved over whole domain # electric potential solved over whole domain
# all others only over the lower half # all others only over the lower half
# temperature is fixed over whole domain # temperature is fixed over whole domain
# NOTE the vacuum can fully masked out by making the material # NOTE the vacuum can fully masked out by making the material
# have null electron_density in Ar_ddm.mat # have null electron_density in Ar_ddm.mat
echo both echo both
units metal units metal
variable s equal 100 variable s equal 100
variable T equal 20 variable T equal 20
variable n equal 0.000004 variable n equal 0.000004
variable tol equal 0.1 variable tol equal 0.1
variable W equal 1000 variable W equal 1000
atom_style atomic atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25 lattice fcc 5.405 origin 0.25 0.25 0.25
region FE block -8 8 -6 6 0 3 region FE block -8 8 -6 6 0 3
region MD block -7 7 -6 0 0 3 region MD block -7 7 -6 0 0 3
region FREE block -4 4 -6 0 0 3 region FREE block -4 4 -6 0 0 3
boundary f f p boundary f f p
# create atoms # create atoms
create_box 1 FE create_box 1 FE
mass 1 39.95 mass 1 39.95
atom_modify sort 0 1 atom_modify sort 0 1
timestep 0.002 timestep 0.002
thermo $s thermo $s
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Ar_ddm.mat fix AtC all atc drift_diffusion Ar_ddm.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create 4 4 1 FE f f p fix_modify AtC mesh create 4 4 1 FE f f p
variable a equal $W+${tol} variable a equal $W+${tol}
fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF
# void is the complement of the wire nodeset # void is the complement of the wire nodeset
variable a equal $W-${tol} variable a equal $W-${tol}
fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF
fix_modify AtC mesh output null_material_ddmMESH binary fix_modify AtC mesh output null_material_ddmMESH binary
fix_modify AtC control thermal none fix_modify AtC control thermal none
# fix a temperature # fix a temperature
fix_modify AtC initial temperature all $T fix_modify AtC initial temperature all $T
fix_modify AtC initial electron_temperature all $T fix_modify AtC initial electron_temperature all $T
fix_modify AtC initial electron_density all $n fix_modify AtC initial electron_density all $n
fix_modify AtC initial electric_potential all 0.0 fix_modify AtC initial electric_potential all 0.0
fix_modify AtC initial temperature void 0.0 fix_modify AtC initial temperature void 0.0
fix_modify AtC initial electron_density void 0.0 fix_modify AtC initial electron_density void 0.0
fix_modify AtC initial electric_potential void 0.0 fix_modify AtC initial electric_potential void 0.0
# create vacuum # create vacuum
fix_modify AtC material gap Vacuum fix_modify AtC material gap Vacuum
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC output null_material_ddmFE $s full_text binary fix_modify AtC output null_material_ddmFE $s full_text binary
fix_modify AtC extrinsic electron_integration implicit fix_modify AtC extrinsic electron_integration implicit
# #
fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF
fix_modify AtC fix electron_temperature lbc $T fix_modify AtC fix electron_temperature lbc $T
fix_modify AtC fix electron_temperature rbc $T fix_modify AtC fix electron_temperature rbc $T
fix_modify AtC fix electron_density lbc $n fix_modify AtC fix electron_density lbc $n
fix_modify AtC fix electric_potential lbc 0.0 fix_modify AtC fix electric_potential lbc 0.0
variable m equal $s*10 variable m equal $s*10
run $m run $m

182
examples/PACKAGES/atc/elastic/in.bar1d
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@ -1,91 +1,91 @@
# needs description # needs description
#AtC Thermal Coupling #AtC Thermal Coupling
echo both echo both
units real units real
atom_style atomic atom_style atomic
# create domain # create domain
#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
lattice fcc 5.405 origin 0.25 0.25 0.25 lattice fcc 5.405 origin 0.25 0.25 0.25
# create atoms # create atoms
region simRegion block -12 12 -3 3 -3 3 region simRegion block -12 12 -3 3 -3 3
region atomRegion block -9 9 -3 3 -3 3 region atomRegion block -9 9 -3 3 -3 3
region mdRegion block -8 8 -3 3 -3 3 region mdRegion block -8 8 -3 3 -3 3
boundary f p p boundary f p p
create_box 1 simRegion create_box 1 simRegion
create_atoms 1 region mdRegion create_atoms 1 region mdRegion
mass 1 39.95 mass 1 39.95
# specify interal/ghost atoms # specify interal/ghost atoms
region mdInternal block -6 6 -3 3 -3 3 region mdInternal block -6 6 -3 3 -3 3
region leftghost block -8 -6 -3 3 -3 3 region leftghost block -8 -6 -3 3 -3 3
region rightghost block 6 8 -3 3 -3 3 region rightghost block 6 8 -3 3 -3 3
group internal region mdInternal group internal region mdInternal
group Lghost region leftghost group Lghost region leftghost
group Rghost region rightghost group Rghost region rightghost
group ghosts union Lghost Rghost group ghosts union Lghost Rghost
# velocities have Vcm = 0 # velocities have Vcm = 0
#velocity internal create 40. 87287 mom yes loop geom #velocity internal create 40. 87287 mom yes loop geom
pair_style lj/cut 13.5 pair_style lj/cut 13.5
#pair_coeff 1 1 0.010323166 3.405 13.5 #pair_coeff 1 1 0.010323166 3.405 13.5
pair_coeff 1 1 .238 3.405 13.5 pair_coeff 1 1 .238 3.405 13.5
neighbor 5. bin neighbor 5. bin
neigh_modify every 10 delay 0 check no neigh_modify every 10 delay 0 check no
# define layer # define layer
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_elastic.mat fix AtC internal atc elastic Ar_elastic.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create 12 1 1 simRegion f p p fix_modify AtC mesh create 12 1 1 simRegion f p p
# initial conditions # initial conditions
fix_modify AtC initial displacement x all 0.0 fix_modify AtC initial displacement x all 0.0
fix_modify AtC initial displacement y all 0.0 fix_modify AtC initial displacement y all 0.0
fix_modify AtC initial displacement z all 0.0 fix_modify AtC initial displacement z all 0.0
fix_modify AtC initial velocity x all 0.0 fix_modify AtC initial velocity x all 0.0
fix_modify AtC initial velocity y all 0.0 fix_modify AtC initial velocity y all 0.0
fix_modify AtC initial velocity z all 0.0 fix_modify AtC initial velocity z all 0.0
# set node sets and bcs # set node sets and bcs
# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax # ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
fix_modify AtC fix velocity x rbc 0.00000004 fix_modify AtC fix velocity x rbc 0.00000004
fix_modify AtC fix displacement x lbc 0. fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix velocity x lbc 0. fix_modify AtC fix velocity x lbc 0.
# specify atom types # specify atom types
#fix_modify AtC boundary Lghost #fix_modify AtC boundary Lghost
#fix_modify AtC boundary Rghost #fix_modify AtC boundary Rghost
fix_modify AtC boundary ghosts fix_modify AtC boundary ghosts
#fix_modify AtC output follow_ex.fe 50 #fix_modify AtC output follow_ex.fe 50
fix_modify AtC internal_quadrature off fix_modify AtC internal_quadrature off
fix_modify AtC control localized_lambda on fix_modify AtC control localized_lambda on
fix_modify AtC control momentum glc_velocity fix_modify AtC control momentum glc_velocity
fix_modify AtC filter type exponential fix_modify AtC filter type exponential
fix_modify AtC filter scale 1000.0 fix_modify AtC filter scale 1000.0
fix_modify AtC filter on fix_modify AtC filter on
# run to extension # run to extension
#fix_modify AtC output bar1dFE 50 text #fix_modify AtC output bar1dFE 50 text
timestep 5 timestep 5
thermo 100 thermo 100
run 1000 run 1000
# change nodes to fixed # change nodes to fixed
fix_modify AtC fix velocity x rbc 0. fix_modify AtC fix velocity x rbc 0.
fix_modify AtC fix displacement x rbc 0.0002 fix_modify AtC fix displacement x rbc 0.0002
fix_modify AtC output bar1dFE 500 text fix_modify AtC output bar1dFE 500 text
# run to equilibrium # run to equilibrium
timestep 5 timestep 5
thermo 100 thermo 100
run 10000 run 10000

232
examples/PACKAGES/atc/elastic/in.bar1d_damped
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@ -1,116 +1,116 @@
# needs description # needs description
echo both echo both
units metal units metal
atom_style atomic atom_style atomic
# create domain # create domain
#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
lattice fcc 5.405 origin 0.25 0.25 0.25 lattice fcc 5.405 origin 0.25 0.25 0.25
# create atoms # create atoms
region simRegion block -12 12 -3 3 -3 3 region simRegion block -12 12 -3 3 -3 3
region atomRegion block -9 9 -3 3 -3 3 region atomRegion block -9 9 -3 3 -3 3
region mdRegion block -8 8 -3 3 -3 3 region mdRegion block -8 8 -3 3 -3 3
boundary f p p boundary f p p
create_box 2 simRegion create_box 2 simRegion
create_atoms 1 region mdRegion create_atoms 1 region mdRegion
mass * 39.95 mass * 39.95
# specify interal/ghost atoms # specify interal/ghost atoms
region mdInternal block -6 6 -3 3 -3 3 region mdInternal block -6 6 -3 3 -3 3
region leftghost block -8 -6 -3 3 -3 3 region leftghost block -8 -6 -3 3 -3 3
region rightghost block 6 8 -3 3 -3 3 region rightghost block 6 8 -3 3 -3 3
group internal region mdInternal group internal region mdInternal
group Lghost region leftghost group Lghost region leftghost
group Rghost region rightghost group Rghost region rightghost
group ghosts union Lghost Rghost group ghosts union Lghost Rghost
# velocities have Vcm = 0 # velocities have Vcm = 0
#velocity internal create 40. 87287 mom yes loop geom #velocity internal create 40. 87287 mom yes loop geom
pair_style lj/cut 13.5 pair_style lj/cut 13.5
#pair_coeff * * .238 3.405 13.5 #pair_coeff * * .238 3.405 13.5
pair_coeff * * 0.010323166 3.405 13.5 pair_coeff * * 0.010323166 3.405 13.5
neighbor 5. bin neighbor 5. bin
neigh_modify every 10 delay 0 check no neigh_modify every 10 delay 0 check no
# define layer # define layer
# ID group atc PhysicsType ParameterFile # ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_damped.mat fix AtC internal atc elastic Ar_damped.mat
# ID part keywords nx ny nz region # ID part keywords nx ny nz region
fix_modify AtC mesh create 12 1 1 simRegion f p p fix_modify AtC mesh create 12 1 1 simRegion f p p
# initial conditions # initial conditions
fix_modify AtC initial displacement x all 0.0 fix_modify AtC initial displacement x all 0.0
fix_modify AtC initial displacement y all 0.0 fix_modify AtC initial displacement y all 0.0
fix_modify AtC initial displacement z all 0.0 fix_modify AtC initial displacement z all 0.0
fix_modify AtC initial velocity x all 0.0 fix_modify AtC initial velocity x all 0.0
fix_modify AtC initial velocity y all 0.0 fix_modify AtC initial velocity y all 0.0
fix_modify AtC initial velocity z all 0.0 fix_modify AtC initial velocity z all 0.0
variable v equal 0.00000004e3 variable v equal 0.00000004e3
variable n equal 1000 variable n equal 1000
variable dt equal 0.005 variable dt equal 0.005
variable u equal $v*$n*${dt} variable u equal $v*$n*${dt}
# set node sets and bcs # set node sets and bcs
# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax # ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
fix_modify AtC fix velocity x rbc $v fix_modify AtC fix velocity x rbc $v
fix_modify AtC fix displacement x lbc 0. fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix velocity x lbc 0. fix_modify AtC fix velocity x lbc 0.
# specify atom types # specify atom types
fix_modify AtC boundary ghosts fix_modify AtC boundary ghosts
#fix_modify AtC output follow_ex.fe 50 #fix_modify AtC output follow_ex.fe 50
fix_modify AtC internal_quadrature off fix_modify AtC internal_quadrature off
fix_modify AtC control localized_lambda on fix_modify AtC control localized_lambda on
fix_modify AtC control momentum glc_velocity fix_modify AtC control momentum glc_velocity
#fix_modify AtC filter type exponential #fix_modify AtC filter type exponential
#fix_modify AtC filter scale 1.0 #fix_modify AtC filter scale 1.0
#fix_modify AtC filter on #fix_modify AtC filter on
# run to extension # run to extension
timestep 0.005 timestep 0.005
thermo 100 thermo 100
thermo_style custom step cpu ke pe thermo_style custom step cpu ke pe
run 0 run 0
variable pe0 equal pe variable pe0 equal pe
variable pe equal pe-${pe0} variable pe equal pe-${pe0}
thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5]
run $n run $n
fix_modify AtC output bar1d_dampedFE 500 text fix_modify AtC output bar1d_dampedFE 500 text
dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz
# change nodes to fixed # change nodes to fixed
fix_modify AtC fix velocity x rbc 0. fix_modify AtC fix velocity x rbc 0.
fix_modify AtC fix displacement x rbc $u fix_modify AtC fix displacement x rbc $u
# run to equilibrium # run to equilibrium
thermo 100 thermo 100
log bar1d_damped.log log bar1d_damped.log
run 2000 run 2000
fix_modify AtC material all cubic # M damping fix_modify AtC material all cubic # M damping
run 2000 run 2000
fix_modify AtC material all damped # K damping fix_modify AtC material all damped # K damping
run 2000 run 2000
# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat # ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat
# real to metal 1 kcal/mol = 0.04336 eV # real to metal 1 kcal/mol = 0.04336 eV
variable kCal2eV equal 0.04336 variable kCal2eV equal 0.04336
variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass
#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< #variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<<
#variable k equal 0.75*0.355649e3*${kCal2eV} #variable k equal 0.75*0.355649e3*${kCal2eV}
variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark
#variable g equal 0.75*0.355649e3*${kCal2eV} #variable g equal 0.75*0.355649e3*${kCal2eV}
variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark
variable m equal 2. #0.5*39.95 variable m equal 2. #0.5*39.95
fix_modify AtC boundary_dynamics damped_harmonic $k $g $m fix_modify AtC boundary_dynamics damped_harmonic $k $g $m
run 2000 run 2000

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