Add MACE potential

src/aiida_lammps/calculations/base.py

@@ -366,8 +366,12 @@ 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, "wb") as handle:
+            # Read the contents of the potential file in binary mode
+            with self.inputs.potential.open(mode="rb") as potential_handle:
+                potential_content = potential_handle.read()
+
+            handle.write(potential_content)
 
         # Write the input file content. This function will also check the
         # sanity of the passed parameters when comparing it to a schema

src/aiida_lammps/data/lammps_potentials.json

@@ -189,6 +189,8 @@
         "lj/mdf":{"units": "metal", "atom_style": "atomic", "read_from_file": false},
         "buck/mdf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false},
         "lennard/mdf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false},
+        "mace":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
+        "mace no_domain_decomposition":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
         "meam":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
         "meam/spline":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},
         "meam/sw/spline":{"units": "unknown", "atom_style": "atomic", "read_from_file": true},

src/aiida_lammps/parsers/inputfile.py

@@ -320,6 +320,11 @@
 
     # Set the atom style for the structure
     structure_block += f'atom_style {parameters_structure["atom_style"]}\n'
+
+    # Set the atom modify for the structure
+    if "atom_modify" in parameters_structure:
+        structure_block += "atom_modify"
+        structure_block += f' {parameters_structure["atom_modify"]}\n'
     # Write the command to read the structure from a file
     structure_block += f"read_data {structure_filename}\n"
     # Set the groups which will be used for the calculations

src/aiida_lammps/validation/schemas/lammps_schema.json

@@ -114,6 +114,9 @@
                     ]
                 }
             },
+            "atom_modify": {
+                "type": "array"
+            },
             "box_tilt": {
                 "type": "string",
                 "propertyNames": {