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unit test for extract() in angle-gaussian.yaml

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Evangelos Voyiatzis
2024-10-11 19:49:24 +02:00
committed by GitHub
parent ae652b31da
commit e3ab697dd2
1 changed files with 4 additions and 1 deletions
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unittest/force-styles/tests/angle-gaussian.yaml
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@ -16,7 +16,10 @@ angle_coeff: ! |
3 300.0 2 0.2189 8.66 88.1 0.5439 9.94 142.7 3 300.0 2 0.2189 8.66 88.1 0.5439 9.94 142.7
4 300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1 4 300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1
equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628 equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628
extract: ! "" extract: ! |
alpha 2
width 2
theta0 2
natoms: 29 natoms: 29
init_energy: 57.794009158943744 init_energy: 57.794009158943744
init_stress: ! |2- init_stress: ! |2-