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make expression string compact and easier restartable by removing quotes and whitespace

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This commit is contained in:
Axel Kohlmeyer
2022-12-21 21:16:23 -05:00
parent 6c5a698be4
commit 969ac57256
2 changed files with 18 additions and 14 deletions
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20
unittest/force-styles/tests/mol-pair-lepton.yaml
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@ -14,17 +14,17 @@ input_file: in.fourmol
pair_style: lepton 8.0
pair_coeff: ! |
* * "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.015;sig=3.1"
1 1 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=2.5"
1 1 '4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=2.5'
1 2 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.01;sig=1.75"
1 3 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=2.85"
1 4*5 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.0173205;sig=2.8"
2 2 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.005;sig=1.0"
2 3 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.01;sig=2.1"
2 4 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.005;sig=0.5"
2 5 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.00866025;sig=2.05"
3 3 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=3.2"
3 4 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.0173205;sig=3.15"
3 5 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.0173205;sig=3.15"
1 3 '4.0*eps*((sig/r)^12-(sig/r)^6); eps=0.02;sig=2.85'
1 4*5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205; sig=2.8"
2 2 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=1.0"
2 3 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.01;sig=2.1"
2 4 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=0.5"
2 5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.00866025;sig=2.05"
3 3 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.02;sig=3.2"
3 4 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15"
3 5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15"
extract: ! ""
natoms: 29
init_vdwl: 749.2370315373564