mace_mp() pass model_path as model to adapt new API added in ACEsuit/…

…mace#230 and silence deprecation warning

src/atomate2/forcefields/jobs.py

@@ -12,6 +12,7 @@
 from atomate2.forcefields.utils import Relaxer
 
 if TYPE_CHECKING:
+    from collections.abc import Sequence
     from pathlib import Path
 
     from pymatgen.core.structure import Structure
@@ -309,13 +310,13 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
         Keyword arguments that will get passed to :obj:`Relaxer()`.
     task_document_kwargs : dict
         Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
-    model_path: str | Path | None
+    model: str | Path | None
         Checkpoint to load with :obj:`mace.calculators.MACECalculator()'`. Can be a URL
         starting with https://. If None, loads the universal MACE trained for Matbench
         Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     model_kwargs: dict[str, Any]
-        Further keywords (e.g. device, default_dtype, model_paths) for
+        Further keywords (e.g. device, default_dtype, model) for
             :obj:`mace.calculators.MACECalculator()'`.
     """
 
@@ -326,13 +327,13 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
     task_document_kwargs: dict = field(default_factory=dict)
-    model_path: str = None
+    model: str | Path | Sequence[str | Path] | None = None
     model_kwargs: dict = field(default_factory=dict)
 
     def _relax(self, structure: Structure) -> dict:
         from mace.calculators import mace_mp
 
-        calculator = mace_mp(model_path=self.model_path, **self.model_kwargs)
+        calculator = mace_mp(model=self.model, **self.model_kwargs)
         relaxer = Relaxer(
             calculator, relax_cell=self.relax_cell, **self.optimizer_kwargs
         )
@@ -352,26 +353,26 @@ class MACEStaticMaker(ForceFieldStaticMaker):
         The name of the force field.
     task_document_kwargs : dict
         Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
-    model_path: str | Path | None
+    model: str | Path | None
         Checkpoint to load with :obj:`mace.calculators.MACECalculator()'`. Can be a URL
         starting with https://. If None, loads the universal MACE trained for Matbench
         Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     model_kwargs: dict[str, Any]
-        Further keywords (e.g. device, default_dtype, model_paths) for
+        Further keywords (e.g. device, default_dtype, model) for
             :obj:`mace.calculators.MACECalculator()'`.
     """
 
     name: str = "MACE static"
     force_field_name: str = "MACE"
     task_document_kwargs: dict = field(default_factory=dict)
-    model_path: str = None
+    model: str | Path | Sequence[str | Path] | None = None
     model_kwargs: dict = field(default_factory=dict)
 
     def _evaluate_static(self, structure: Structure) -> dict:
         from mace.calculators import mace_mp
 
-        calculator = mace_mp(model_path=self.model_path, **self.model_kwargs)
+        calculator = mace_mp(model=self.model, **self.model_kwargs)
         relaxer = Relaxer(calculator, relax_cell=False)
         return relaxer.relax(structure, steps=1)
 

src/atomate2/vasp/flows/phonons.py

@@ -40,7 +40,7 @@ class PhononMaker(Maker):
     forces are computed for these structures. With the help of phonopy, these
     forces are then converted into a dynamical matrix. To correct for polarization
     effects, a correction of the dynamical matrix based on BORN charges can
-    be performed.     Finally, phonon densities of states, phonon band structures
+    be performed. Finally, phonon densities of states, phonon band structures
     and thermodynamic properties are computed.
 
     .. Note::