Move unified L-J initialization to definition

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')

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."""