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reformat pair_coeff section in buck test for better readability

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This commit is contained in:
Axel Kohlmeyer
2020-07-31 12:08:00 -04:00
parent 12924346ac
commit 1017b76c71
1 changed files with 17 additions and 12 deletions
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29
unittest/force-styles/tests/mol-pair-buck.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 11:39:43 202
date_generated: Fri Jul 31 12:07:29 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -10,17 +10,22 @@ post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: buck 8.0
pair_coeff: ! "1 1 170339.505032359 0.166879344173798 13.642356513989 \n1 2 85988.1490021027
0.116722557424471 0.80085535265993 \n1 3 169866.420176425 0.190286500706475 29.9623467274028
\n1 4 147160.913151695 0.186942613268455 23.3320434749744 \n1 5 147160.913151695
0.186942613268455 23.3320434749744 \n2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
\n2 3 85535.686235147 0.140128612516736 2.39406114840173 \n2 4 45975.8370021332
0.0331639834863857 0.000214673167591639 \n2 5 74124.142292174 0.136784828511181
1.79395952625758 \n3 3 169504.649065961 0.213692863412526 60.0617510100503 \n3 4
146835.114678908 0.210349185259049 47.3225728524629 \n3 5 146835.114678908 0.210349185259049
47.3225728524629 \n4 4 127198.698386798 0.207005479340455 37.2289658745028 \n4 5
127198.698386798 0.207005479340455 37.2289658745028 \n5 5 127198.698386798 0.207005479340455
37.2289658745028 \n"
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! |
a 2
c 2