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0471d211a2
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remove dead code and silence compiler warnings
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2020-01-19 13:33:16 -05:00 |
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f1c79fb914
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Merge pull request #1096 from ProfessorMiller/master
Changes to the NH fix enabling Cauchy stress control (Cauhchystat) du…
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2020-01-15 17:35:03 -05:00 |
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f888c436c3
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use safe fgets version and check sscanf() return value for correct parsion of potential file header
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2020-01-15 14:24:02 -05:00 |
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f05175eb1d
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properly initialize eflag/vflag and all related properties
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2020-01-15 13:42:50 -05:00 |
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500363ab83
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move functions in MathExtra namespace to math_extra.h header file
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2020-01-15 13:42:14 -05:00 |
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a74c3b912b
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remove tabs and trailing whitespace, adjust source format to closer match LAMMPS style
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2020-01-15 12:54:37 -05:00 |
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2f1e3d8490
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Merge branch 'master' into ph-cntmeso
# Conflicts:
# doc/src/pairs.txt
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2020-01-15 11:45:14 -05:00 |
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331fff0613
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moved files to USER-MISC, added README entry, added examples
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2020-01-15 12:07:26 +00:00 |
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ceeae57172
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enhanced stochastic wall example
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2020-01-14 13:20:35 -07:00 |
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1ce1474864
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Update README
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2020-01-14 18:13:53 +01:00 |
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9de4e56f3e
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Update README
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2020-01-14 18:12:33 +01:00 |
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41792da707
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Update fix_wall_reflect_stochastic.cpp
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2020-01-14 18:08:42 +01:00 |
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0a84106b23
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fix whitespace issues
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2020-01-13 22:47:06 -05:00 |
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d3348371e1
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refactoring of code and doc files
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2020-01-13 15:22:02 -07:00 |
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aa70f8cc6b
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small edits for reformatting
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2020-01-13 14:26:22 -07:00 |
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51efee43be
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sync to master
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2020-01-13 13:42:05 -07:00 |
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22af416c53
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correct output to be consistent with other code in LAMMPS
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2020-01-12 14:47:15 -05:00 |
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0d6ec02d5a
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small corrections and more cleanup
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2020-01-12 14:31:05 -05:00 |
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107c5bbced
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Merge branch 'master' into cauchystat and resolve conflicts
# Conflicts:
# cmake/CMakeLists.txt
# doc/src/Commands_fix.txt
# doc/src/Packages_details.txt
# doc/src/Packages_user.txt
# doc/src/fix_nh.txt
# doc/src/fixes.txt
# doc/src/lammps.book
# src/Makefile
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2020-01-12 13:58:41 -05:00 |
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b6d86e3c91
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merge fix sources and move into USER-MISC package. clean up docs
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2020-01-12 13:45:22 -05:00 |
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402f5585ff
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Merge pull request #1795 from jrgissing/bond/react-chiral_centers
Bond/react chiral centers
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2019-12-19 16:13:32 -05:00 |
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4cb797e63d
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correct image atom mistake
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2019-12-02 14:25:58 -05:00 |
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819fe9ec56
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add option to enforce atom chirality
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2019-12-02 12:27:57 -05:00 |
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36e102516f
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angle constraint bugfix
ghost atom fix
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2019-12-02 10:34:03 -05:00 |
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3b6a42dc79
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clarify the impact of the lack of potential energy in pair style agni
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2019-11-26 14:46:32 -05:00 |
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f704079fb7
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remove trailing whitespace
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2019-11-12 16:13:01 -05:00 |
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07a34382ae
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Magic
Merge branch 'master' into shape_chunk
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2019-11-08 15:25:47 -05:00 |
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28f5ad6993
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Add files via upload
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2019-11-08 10:53:07 +01:00 |
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b3feeddaab
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Delete fix_wall_stochastic.cpp
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2019-11-08 10:52:45 +01:00 |
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b8314db8d1
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Delete fix_wall_stochastic.h
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2019-11-08 10:52:30 +01:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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3d7881b3d7
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Merge pull request #1734 from jrgissing/arrhenius_constraint
Bond/react: Arrhenius constraint
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2019-10-25 13:42:28 -04:00 |
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a8501f922c
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Computing the eigenvalues of the gyration tensor and shape parameters per chunk
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2019-10-22 20:35:54 +02:00 |
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d429143589
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bond/react: Arrhenius constraint
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2019-10-19 22:15:52 -06:00 |
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fd9da6f934
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make use of utils::sfgets() in a few more places
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2019-10-19 13:26:55 -04:00 |
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d8c86d9abc
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avoid buffer overflow
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2019-10-19 11:46:00 -04:00 |
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95c515420a
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remove dead code
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2019-10-19 11:44:56 -04:00 |
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bf537dedf5
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check status of ftruncate() in ave/* fixes
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2019-10-19 10:49:05 -04:00 |
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73892711a5
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mass replace calls to fread() with utils::sfread()
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2019-10-19 09:25:49 -04:00 |
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ed208fa4cf
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reduce some more compiler warnings
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2019-10-18 16:16:43 +02:00 |
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dcb1b6500b
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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
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2019-10-18 06:59:27 -04:00 |
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68adc56e93
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Merge branch 'master' into fix-compiler-warnings
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2019-10-17 06:03:59 -04:00 |
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b023e93ac2
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Update compute_gyration_shape.cpp
Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
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2019-10-16 10:19:06 +02:00 |
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31aa68db31
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remove unused variables and reduce unused parameter warnings
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2019-10-14 16:42:21 +02:00 |
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4804acbb9b
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angle constraint bugfix
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2019-10-09 21:17:39 -06:00 |
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23040a98f8
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adds an angle constraint option for reacting molecules
also, previously, reaction templates had to contain more than two atoms
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2019-09-28 23:10:34 -06:00 |
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b160d9b9b6
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Add files via upload
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2019-09-26 10:42:57 +02:00 |
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24ed074bdf
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Add files via upload
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2019-09-25 22:03:35 +02:00 |
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