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Move unified L-J initialization to definition

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This commit is contained in:
Steven Ray Anaya
2022-08-16 02:34:15 -06:00
parent f7b19a3d47
commit 06285556c9
2 changed files with 9 additions and 10 deletions
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10
examples/mliap/pickle_mliap_unified_lj_Ar.py
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@ -6,14 +6,4 @@ from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
if __name__ == '__main__': if __name__ == '__main__':
unified = MLIAPUnifiedLJ() unified = MLIAPUnifiedLJ()
unified.element_types = ["Ar"]
unified.ndescriptors = 1
unified.nparams = 3
# Mimicking the LJ pair-style:
# pair_style lj/cut 2.5
# pair_coeff * * 1 1
unified.epsilon = 1.0
unified.sigma = 1.0
unified.rcutfac = 1.25
unified.pickle('mliap_unified_lj_Ar.pkl') unified.pickle('mliap_unified_lj_Ar.pkl')

9
python/lammps/mliap/mliap_unified_lj.py
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@ -7,6 +7,15 @@ class MLIAPUnifiedLJ(MLIAPUnified):
def __init__(self): def __init__(self):
super().__init__() super().__init__()
self.element_types = ["Ar"]
self.ndescriptors = 1
self.nparams = 3
# Mimicking the LJ pair-style:
# pair_style lj/cut 2.5
# pair_coeff * * 1 1
self.epsilon = 1.0
self.sigma = 1.0
self.rcutfac = 1.25
def compute_gradients(self, data): def compute_gradients(self, data):
"""Test compute_gradients.""" """Test compute_gradients."""