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reformat pair_coeff section that got misformatted as string

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This commit is contained in:
Axel Kohlmeyer
2021-04-02 15:28:09 -04:00
parent d24f74b582
commit c4f59764d4
8 changed files with 144 additions and 134 deletions
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36
unittest/force-styles/tests/mol-pair-born.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:10 202 date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! "" post_commands: ! ""
input_file: in.fourmol input_file: in.fourmol
pair_style: born 8.0 pair_style: born 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722\n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! | extract: ! |
a 2 a 2
c 2 c 2

36
unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:10 202 date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! "" post_commands: ! ""
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/dsf 0.25 8.0 pair_style: born/coul/dsf 0.25 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722\n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! "" extract: ! ""
natoms: 29 natoms: 29
init_vdwl: 225.01325775005 init_vdwl: 225.01325775005

36
unittest/force-styles/tests/mol-pair-born_coul_long.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:10 202 date_generated: Fri Apr 2 15:14:43 202
epsilon: 7.5e-14 epsilon: 7.5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -14,22 +14,22 @@ post_commands: ! |
kspace_modify compute no kspace_modify compute no
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/long 8.0 pair_style: born/coul/long 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! | extract: ! |
cut_coul 0 cut_coul 0
natoms: 29 natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:10 202 date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -15,22 +15,22 @@ post_commands: ! |
kspace_modify pressure/scalar no # required for USER-OMP with msm kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/msm 12.0 pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! | extract: ! |
cut_coul 0 cut_coul 0
natoms: 29 natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:10 202 date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -15,22 +15,22 @@ post_commands: ! |
kspace_modify pressure/scalar no # required for USER-OMP with msm kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/msm 12.0 pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! | extract: ! |
cut_coul 0 cut_coul 0
natoms: 29 natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:11 202 date_generated: Fri Apr 2 15:14:44 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! "" post_commands: ! ""
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/wolf 0.25 8.0 pair_style: born/coul/wolf 0.25 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722\n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! "" extract: ! ""
natoms: 29 natoms: 29
init_vdwl: 225.01325775005 init_vdwl: 225.01325775005

31
unittest/force-styles/tests/mol-pair-morse.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:19 202 date_generated: Fri Apr 2 15:27:01 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -9,17 +9,22 @@ pre_commands: ! ""
post_commands: ! "" post_commands: ! ""
input_file: in.fourmol input_file: in.fourmol
pair_style: morse 8.0 pair_style: morse 8.0
pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 pair_coeff: ! |
3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 1 1 0.0202798941614106 2.78203488021395 2.725417159299
\n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 1 2 0.0101167811264648 3.9793050302425 1.90749569018897
2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 1 3 0.0202934330695928 2.43948720203264 3.10711749999622
\n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 1 4 0.0175731334238374 2.48316585521317 3.05258880102438
14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 1 5 0.0175731334238374 2.48316585521317 3.05258880102438
\n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 2 2 0.00503064360487288 6.98433077606902 1.08960295117864
2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 2 3 0.0101296013842819 3.31380153807866 2.28919067558352
\n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 2 4 0.00497405122588691 14.0508902925745 0.544416409093563
2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 2 5 0.00877114211614446 3.39491256196178 2.23466262511073
\n" 3 3 0.0203039874239943 2.17204344301477 3.48881895084762
3 4 0.0175825321440736 2.20660439192238 3.43428999287994
3 5 0.0175825321440736 2.20660439192238 3.43428999287994
4 4 0.0152259201379927 2.24227873774009 3.37976131582396
4 5 0.0152259201379927 2.24227873774009 3.37976131582396
5 5 0.0152259201379927 2.24227873774009 3.37976131582396
extract: ! | extract: ! |
d0 2 d0 2
r0 2 r0 2

31
unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Aug 2020 lammps_version: 10 Mar 2021
date_generated: Tue Sep 15 09:44:19 202 date_generated: Fri Apr 2 15:27:01 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -9,17 +9,22 @@ pre_commands: ! ""
post_commands: ! "" post_commands: ! ""
input_file: in.fourmol input_file: in.fourmol
pair_style: morse/smooth/linear 8.0 pair_style: morse/smooth/linear 8.0
pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 pair_coeff: ! |
3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 1 1 0.0202798941614106 2.78203488021395 2.725417159299
\n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 1 2 0.0101167811264648 3.9793050302425 1.90749569018897
2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 1 3 0.0202934330695928 2.43948720203264 3.10711749999622
\n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 1 4 0.0175731334238374 2.48316585521317 3.05258880102438
14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 1 5 0.0175731334238374 2.48316585521317 3.05258880102438
\n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 2 2 0.00503064360487288 6.98433077606902 1.08960295117864
2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 2 3 0.0101296013842819 3.31380153807866 2.28919067558352
\n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 2 4 0.00497405122588691 14.0508902925745 0.544416409093563
2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 2 5 0.00877114211614446 3.39491256196178 2.23466262511073
\n" 3 3 0.0203039874239943 2.17204344301477 3.48881895084762
3 4 0.0175825321440736 2.20660439192238 3.43428999287994
3 5 0.0175825321440736 2.20660439192238 3.43428999287994
4 4 0.0152259201379927 2.24227873774009 3.37976131582396
4 5 0.0152259201379927 2.24227873774009 3.37976131582396
5 5 0.0152259201379927 2.24227873774009 3.37976131582396
extract: ! | extract: ! |
d0 2 d0 2
r0 2 r0 2