unit test for extract() in angle-gaussian.yaml
This commit is contained in:
committed by
GitHub
parent
ae652b31da
commit
e3ab697dd2
@ -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-
|
||||
|
||||
Reference in New Issue
Block a user