From 426752a57410aa1467c7464d862a83092a899475 Mon Sep 17 00:00:00 2001
From: Jan Janssen <janssen@mpie.de>
Date: Fri, 17 Nov 2023 09:45:09 +0100
Subject: [PATCH] Merge LAMMPS classes in one module

---
 atomistics/calculators/lammps/__init__.py                | 5 +++++
 .../calculators/{lammps.py => lammps/calculator.py}      | 9 +--------
 .../{lammps_potentials.py => lammps/potential.py}        | 7 +++++++
 3 files changed, 13 insertions(+), 8 deletions(-)
 create mode 100644 atomistics/calculators/lammps/__init__.py
 rename atomistics/calculators/{lammps.py => lammps/calculator.py} (94%)
 rename atomistics/calculators/{lammps_potentials.py => lammps/potential.py} (97%)

diff --git a/atomistics/calculators/lammps/__init__.py b/atomistics/calculators/lammps/__init__.py
new file mode 100644
index 00000000..cc2c1f06
--- /dev/null
+++ 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 b/atomistics/calculators/lammps/calculator.py
similarity index 94%
rename from atomistics/calculators/lammps.py
rename to atomistics/calculators/lammps/calculator.py
index 65eae009..28d9f20c 100644
--- a/atomistics/calculators/lammps.py
+++ b/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 b/atomistics/calculators/lammps/potential.py
similarity index 97%
rename from atomistics/calculators/lammps_potentials.py
rename to atomistics/calculators/lammps/potential.py
index c270080f..1cb15713 100644
--- a/atomistics/calculators/lammps_potentials.py
+++ b/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,
+    )