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unit test for extract() in bond-fene_expand.yaml

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Evangelos Voyiatzis
2024-09-22 15:33:46 +02:00
committed by GitHub
parent 0d6abcb86a
commit 96d99e3dd6
1 changed files with 6 additions and 1 deletions
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7
unittest/force-styles/tests/bond-fene_expand.yaml
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@ -17,7 +17,12 @@ bond_coeff: ! |
4 650 2.4 0.015 1.2 0.15 4 650 2.4 0.015 1.2 0.15
5 450 2 0.018 1 0.09 5 450 2 0.018 1 0.09
equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06 equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06
extract: ! "" extract: ! |
k 1
r0 1
epsilon 1
sigma 1
shift 1
natoms: 29 natoms: 29
init_energy: 5926.020859124294 init_energy: 5926.020859124294
init_stress: ! |- init_stress: ! |-