LammpsPotential: adapt for using Nequip potentials

The current implementation cannot exploit other potentials,
such as neural network potentials, in this case, coming from
Nequip architecture. The implementation now is extended to
be able to use this ML family of potentials.

Author: bastonero

aiida_lammps/calculations/base.py

@@ -41,7 +41,7 @@ class LammpsBaseCalculation(CalcJob):
         "parser_name": "lammps.base",
     }
 
-    _POTENTIAL_FILENAME = "potential.dat"
+    _POTENTIAL_FILENAME = "potential.pth"
 
     # In restarts, will not copy but use symlinks
     _default_symlink_usage = True
@@ -365,15 +365,20 @@ def prepare_for_submission(self, folder):
             handle.write(structure_filecontent)
 
         # Write the potential to the remote folder
-        with folder.open(self._POTENTIAL_FILENAME, "w") as handle:
-            handle.write(self.inputs.potential.get_content())
+        # with folder.open(self._POTENTIAL_FILENAME, "w") as handle:
+        #     handle.write(self.inputs.potential.get_content())
+        
+        with folder.open(self._POTENTIAL_FILENAME, 'wb') as handle1:
+            with self.inputs.potential.open(mode='rb') as handle2:    
+                handle1.write(handle2.read())
 
         # Write the input file content. This function will also check the
         # sanity of the passed parameters when comparing it to a schema
         input_filecontent = generate_input_file(
             potential=self.inputs.potential,
             structure=self.inputs.structure,
             parameters=_parameters,
+            potential_filename=self._POTENTIAL_FILENAME,
             restart_filename=_restart_filename,
             trajectory_filename=_trajectory_filename,
             variables_filename=_variables_filename,

aiida_lammps/data/lammps_potentials.json

@@ -28,6 +28,8 @@
         "wavepacket"
     ],
     "pair_style": {
+        "allegro":{"units": "metal", "atom_style": "atomic", "read_from_file": true},
+        "nequip":{"units": "metal", "atom_style": "atomic", "read_from_file": true},
         "adp":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
         "agni":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
         "airebo":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},