Allow optimizer to be configured for MACE/GAP (#615)

* fea: add MACE RelaxMaker and StaticMaker

* fea: add mace to reqs

* doc: add placeholders for the task_doc_kwargs and optimizer_kwargs

* fix: pin test to use float64 as model trained as double

* fix: set dtypes for tests

* fea: allow optimizer to be configured for MACE/GAP

* fix: optimizer_kwargs -> self.optimizer_kwargs

* fix: bad merge

src/atomate2/forcefields/jobs.py

@@ -334,7 +334,9 @@ def _relax(self, structure: Structure) -> dict:
         calculator = MACECalculator(
             model_paths=self.potential_param_file_name, **self.potential_kwargs
         )
-        relaxer = Relaxer(calculator, relax_cell=self.relax_cell)
+        relaxer = Relaxer(
+            calculator, **self.optimizer_kwargs, relax_cell=self.relax_cell
+        )
         return relaxer.relax(structure, steps=self.steps, **self.relax_kwargs)
 
 
@@ -424,7 +426,9 @@ def _relax(self, structure: Structure) -> dict:
             param_filename=str(self.potential_param_file_name),
             **self.potential_kwargs,
         )
-        relaxer = Relaxer(calculator, relax_cell=self.relax_cell)
+        relaxer = Relaxer(
+            calculator, **self.optimizer_kwargs, relax_cell=self.relax_cell
+        )
         return relaxer.relax(structure, steps=self.steps, **self.relax_kwargs)
 
 

tests/forcefields/test_jobs.py

@@ -121,6 +121,7 @@ def test_mace_relax_maker(si_structure, test_dir, revert_torch_default_dtype):
     # NOTE the test model is not trained on Si, so the energy is not accurate
     job = MACERelaxMaker(
         potential_param_file_name=test_dir / "forcefields" / "mace" / "MACE.model",
+        optimizer_kwargs={"optimizer": "BFGSLineSearch"},
         potential_kwargs={"default_dtype": "float64", "device": "cpu"},
         steps=25,
     ).make(si_structure)
@@ -131,8 +132,8 @@ def test_mace_relax_maker(si_structure, test_dir, revert_torch_default_dtype):
     # validating the outputs of the job
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, ForceFieldTaskDocument)
-    assert output1.output.energy == approx(-0.051099, rel=1e-4)
-    assert output1.output.n_steps == 10
+    assert output1.output.energy == approx(-0.051912, rel=1e-4)
+    assert output1.output.n_steps == 4
 
 
 def test_gap_static_maker(si_structure, test_dir):