diff --git a/examples/mliap/pickle_mliap_unified_lj_Ar.py b/examples/mliap/pickle_mliap_unified_lj_Ar.py index c7a16b44a7..4421c61fe4 100644 --- a/examples/mliap/pickle_mliap_unified_lj_Ar.py +++ b/examples/mliap/pickle_mliap_unified_lj_Ar.py @@ -6,14 +6,4 @@ from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ if __name__ == '__main__': 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') diff --git a/python/lammps/mliap/mliap_unified_lj.py b/python/lammps/mliap/mliap_unified_lj.py index 62892c93bf..8794ba64c5 100644 --- a/python/lammps/mliap/mliap_unified_lj.py +++ b/python/lammps/mliap/mliap_unified_lj.py @@ -7,6 +7,15 @@ class MLIAPUnifiedLJ(MLIAPUnified): def __init__(self): 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): """Test compute_gradients."""