Add fix_symmetry: bool = False option to forcefield relax makers

src/atomate2/forcefields/jobs.py

@@ -289,6 +289,7 @@ class NequipRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.Nequip} relax"
     force_field_name: str = f"{MLFF.Nequip}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -351,6 +352,8 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -372,6 +375,7 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.MACE} relax"
     force_field_name: str = f"{MLFF.MACE}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -419,6 +423,8 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -432,6 +438,7 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.GAP} relax"
     force_field_name: str = f"{MLFF.GAP}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)

src/atomate2/forcefields/utils.py

@@ -56,7 +56,6 @@
     from ase.filters import Filter
     from ase.optimize.optimize import Optimizer
 
-
 OPTIMIZERS = {
     "FIRE": FIRE,
     "BFGS": BFGS,
@@ -290,6 +289,7 @@
         calculator: Calculator,
         optimizer: Optimizer | str = "FIRE",
         relax_cell: bool = True,
+        fix_symmetry: bool = False,
     ) -> None:
         """
         Initialize the Relaxer.
@@ -299,6 +299,7 @@
         calculator (ase Calculator): an ase calculator
         optimizer (str or ase Optimizer): the optimization algorithm.
         relax_cell (bool): if True, cell parameters will be optimized.
+        fix_symmetry (bool): if True, symmetry will be fixed during relaxation.
         """
         self.calculator = calculator
 
@@ -312,6 +313,7 @@
         self.opt_class: Optimizer = optimizer_obj
         self.relax_cell = relax_cell
         self.ase_adaptor = AseAtomsAdaptor()
+        self.fix_symmetry = fix_symmetry
 
     def relax(
         self,
@@ -350,6 +352,8 @@
         """
         if isinstance(atoms, (Structure, Molecule)):
             atoms = self.ase_adaptor.get_atoms(atoms)
+        if self.fix_symmetry:
+            atoms.set_constraint(FixSymmetry(atoms))
         atoms.set_calculator(self.calculator)
         stream = sys.stdout if verbose else io.StringIO()
         with contextlib.redirect_stdout(stream):

tests/forcefields/test_jobs.py

@@ -220,9 +220,15 @@ def test_nequip_static_maker(sr_ti_o3_structure: Structure, test_dir: Path):
     assert output1.forcefield_version == get_imported_version("nequip")
 
 
-@pytest.mark.parametrize("relax_cell", [True, False])
+@pytest.mark.parametrize(
+    ("relax_cell", "fix_symmetry"),
+    [(True, False), (False, False), (True, True), (False, True)],
+)
 def test_nequip_relax_maker(
-    sr_ti_o3_structure: Structure, test_dir: Path, relax_cell: bool
+    sr_ti_o3_structure: Structure,
+    test_dir: Path,
+    relax_cell: bool,
+    fix_symmetry: bool,
 ):
     importorskip("nequip")
     # translate one atom to ensure a small number of relaxation steps are taken
@@ -236,7 +242,6 @@ def test_nequip_relax_maker(
             "model_path": test_dir / "forcefields" / "nequip" / "nequip_ff_sr_ti_o3.pth"
         },
     ).make(sr_ti_o3_structure)
-
     # run the flow or job and ensure that it finished running successfully
     responses = run_locally(job, ensure_success=True)
 

tests/forcefields/test_utils.py

@@ -1,8 +1,10 @@
 import os
 
 import pytest
+from ase.build import bulk
 from ase.calculators.lj import LennardJones
 from ase.optimize import BFGS
+from ase.spacegroup.symmetrize import check_symmetry
 from numpy.testing import assert_allclose
 from pymatgen.io.ase import AseAtomsAdaptor