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

This commit is contained in:
Evangelos Voyiatzis
2024-10-11 19:49:24 +02:00
committed by GitHub
parent ae652b31da
commit e3ab697dd2

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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
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
extract: ! ""
extract: ! |
alpha 2
width 2
theta0 2
natoms: 29
init_energy: 57.794009158943744
init_stress: ! |2-