Merge LAMMPS classes in one module

pyiron · Nov 17, 2023 · 426752a · 426752a
1 parent 26c0531
commit 426752a
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Showing 3 changed files with 13 additions and 8 deletions.
diff --git a/atomistics/calculators/lammps/__init__.py b/atomistics/calculators/lammps/__init__.py
@@ -0,0 +1,5 @@
+from atomistics.calculators.lammps.calculator import (
+    evaluate_with_lammps,
+    evaluate_with_lammps_library,
+)
+from atomistics.calculators.lammps.potential import get_potential_dataframe
diff --git a/atomistics/calculators/lammps.py → atomistics/calculators/lammps/calculator.py b/atomistics/calculators/lammps.py → atomistics/calculators/lammps/calculator.py
@@ -5,7 +5,7 @@
 from jinja2 import Template
 from pylammpsmpi import LammpsASELibrary
 
-from atomistics.calculators.lammps_potentials import (
+from atomistics.calculators.lammps.potential import (
     update_potential_paths,
     view_potentials,
 )
@@ -159,10 +159,3 @@ def _run_simulation(structure, potential_dataframe, input_template, lmp):
         lmp.interactive_lib_command(l)
 
     return lmp
-
-
-def get_potential_dataframe(structure, resource_path):
-    return update_potential_paths(
-        df_pot=view_potentials(structure=structure, resource_path=resource_path),
-        resource_path=resource_path,
-    )
diff --git a/atomistics/calculators/lammps_potentials.py → atomistics/calculators/lammps/potential.py b/atomistics/calculators/lammps_potentials.py → atomistics/calculators/lammps/potential.py
@@ -287,3 +287,10 @@ def update_potential_paths(df_pot, resource_path):
         config_lst.append(potential_commands)
     df_pot["Config"] = config_lst
     return df_pot
+
+
+def get_potential_dataframe(structure, resource_path):
+    return update_potential_paths(
+        df_pot=view_potentials(structure=structure, resource_path=resource_path),
+        resource_path=resource_path,
+    )