ForceFieldRelaxMaker change relax_cell default to True (#635)

fix use_symmetrized_structure type hint

.pre-commit-config.yaml

@@ -2,7 +2,7 @@ default_language_version:
   python: python3
 repos:
 - repo: https://github.com/charliermarsh/ruff-pre-commit
-  rev: v0.1.6
+  rev: v0.1.7
   hooks:
   - id: ruff
     args: [--fix]

src/atomate2/forcefields/flows/phonons.py

@@ -3,7 +3,7 @@
 from __future__ import annotations
 
 from dataclasses import dataclass, field
-from typing import TYPE_CHECKING
+from typing import TYPE_CHECKING, Literal
 
 from jobflow import Flow, Maker
 
@@ -130,7 +130,7 @@ class PhononMaker(Maker):
     min_length: float | None = 20.0
     prefer_90_degrees: bool = True
     get_supercell_size_kwargs: dict = field(default_factory=dict)
-    use_symmetrized_structure: str | None = None
+    use_symmetrized_structure: Literal["primitive", "conventional"] | None = None
     bulk_relax_maker: BaseVaspMaker | ForceFieldRelaxMaker | None = field(
         default_factory=lambda: CHGNetRelaxMaker(relax_kwargs={"fmax": 0.00001})
     )

src/atomate2/forcefields/jobs.py

@@ -31,7 +31,7 @@ class ForceFieldRelaxMaker(Maker):
         The job name.
     force_field_name : str
         The name of the force field.
-    relax_cell : bool
+    relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
@@ -45,7 +45,7 @@ class ForceFieldRelaxMaker(Maker):
 
     name: str = "Forcefield relax"
     force_field_name: str = "Forcefield"
-    relax_cell: bool = False
+    relax_cell: bool = True
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -153,7 +153,7 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
     ----------
     force_field_name : str
         The name of the force field.
-    relax_cell : bool
+    relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
@@ -167,7 +167,7 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
 
     name: str = "CHGNet relax"
     force_field_name = "CHGNet"
-    relax_cell: bool = False
+    relax_cell: bool = True
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -217,7 +217,7 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
         The job name.
     force_field_name : str
         The name of the force field.
-    relax_cell : bool
+    relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
@@ -231,7 +231,7 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
 
     name: str = "M3GNet relax"
     force_field_name: str = "M3GNet"
-    relax_cell: bool = False
+    relax_cell: bool = True
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -295,7 +295,7 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
         The job name.
     force_field_name : str
         The name of the force field.
-    relax_cell : bool
+    relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
@@ -317,7 +317,7 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
 
     name: str = "MACE relax"
     force_field_name: str = "MACE"
-    relax_cell: bool = False
+    relax_cell: bool = True
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -383,7 +383,7 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
         The job name.
     force_field_name : str
         The name of the force field.
-    relax_cell : bool
+    relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
@@ -403,7 +403,7 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
 
     name: str = "GAP relax"
     force_field_name: str = "GAP"
-    relax_cell: bool = False
+    relax_cell: bool = True
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)

src/atomate2/forcefields/schemas.py

@@ -135,7 +135,7 @@ def from_ase_compatible_result(
         """
         trajectory = result["trajectory"].__dict__
 
-        # NOTE: units for stresses were converted from eV/Angstrom³ to kbar
+        # NOTE: units for stresses were converted from eV/Angstrom³ to kBar
         # (* -1 from standard output)
         # and to 3x3 matrix to comply with MP convention
         for i in range(len(trajectory["stresses"])):

tests/forcefields/test_jobs.py

@@ -34,22 +34,27 @@ def test_chgnet_static_maker(si_structure):
     assert output1.output.n_steps == 1
 
 
-def test_chgnet_relax_maker(si_structure):
+@pytest.mark.parametrize("relax_cell", [True, False])
+def test_chgnet_relax_maker(si_structure, relax_cell: bool):
     # translate one atom to ensure a small number of relaxation steps are taken
     si_structure.translate_sites(0, [0, 0, 0.1])
 
     # generate job
-    job = CHGNetRelaxMaker(steps=25).make(si_structure)
+    job = CHGNetRelaxMaker(steps=25, relax_cell=relax_cell).make(si_structure)
 
     # run the flow or job and ensure that it finished running successfully
     responses = run_locally(job, ensure_success=True)
 
     # validate job outputs
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, ForceFieldTaskDocument)
-    assert output1.output.energy == approx(-10.6274, rel=1e-4)
-    assert output1.output.ionic_steps[-1].magmoms[0] == approx(0.00303572, rel=1e-4)
     assert output1.output.n_steps >= 12
+    if relax_cell:
+        assert output1.output.energy == approx(-10.62461, abs=1e-2)
+        assert output1.output.ionic_steps[-1].magmoms[0] == approx(0.002964, rel=1e-1)
+    else:
+        assert output1.output.energy == approx(-10.6274, rel=1e-2)
+        assert output1.output.ionic_steps[-1].magmoms[0] == approx(0.00303572, rel=1e-2)
 
 
 def test_m3gnet_static_maker(si_structure):
@@ -82,7 +87,7 @@ def test_m3gnet_relax_maker(si_structure):
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, ForceFieldTaskDocument)
     assert output1.output.energy == approx(-10.8, abs=0.2)
-    assert output1.output.n_steps == 14
+    assert output1.output.n_steps == 27
 
 
 mace_paths = pytest.mark.parametrize(
@@ -115,8 +120,9 @@ def test_mace_static_maker(si_structure, test_dir, model):
     assert output1.output.n_steps == 1
 
 
+@pytest.mark.parametrize("relax_cell", [True, False])
 @mace_paths
-def test_mace_relax_maker(si_structure, test_dir, model):
+def test_mace_relax_maker(si_structure, test_dir, model, relax_cell: bool):
     # translate one atom to ensure a small number of relaxation steps are taken
     si_structure.translate_sites(0, [0, 0, 0.1])
 
@@ -126,6 +132,7 @@ def test_mace_relax_maker(si_structure, test_dir, model):
         model=model,
         steps=25,
         optimizer_kwargs={"optimizer": "BFGSLineSearch"},
+        relax_cell=relax_cell,
     ).make(si_structure)
 
     # run the flow or job and ensure that it finished running successfully
@@ -134,8 +141,12 @@ def test_mace_relax_maker(si_structure, test_dir, model):
     # validating the outputs of the job
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, ForceFieldTaskDocument)
-    assert output1.output.energy == approx(-0.051912, rel=1e-4)
-    assert output1.output.n_steps == 4
+    if relax_cell:
+        assert output1.output.energy == approx(-0.071052, rel=1e-1)
+        assert output1.output.n_steps >= 5
+    else:
+        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):
@@ -161,7 +172,8 @@ def test_gap_static_maker(si_structure, test_dir):
     assert output1.output.n_steps == 1
 
 
-def test_gap_relax_maker(si_structure, test_dir):
+@pytest.mark.parametrize("relax_cell", [True, False])
+def test_gap_relax_maker(si_structure, test_dir, relax_cell: bool):
     importorskip("quippy")
 
     # translate one atom to ensure a small number of relaxation steps are taken
@@ -172,6 +184,7 @@ def test_gap_relax_maker(si_structure, test_dir):
     job = GAPRelaxMaker(
         potential_param_file_name=test_dir / "forcefields" / "gap" / "gap_file.xml",
         steps=25,
+        relax_cell=relax_cell,
     ).make(si_structure)
 
     # run the flow or job and ensure that it finished running successfully
@@ -180,5 +193,9 @@ def test_gap_relax_maker(si_structure, test_dir):
     # validating the outputs of the job
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, ForceFieldTaskDocument)
-    assert output1.output.energy == approx(-10.8523, rel=1e-4)
-    assert output1.output.n_steps == 17
+    if relax_cell:
+        assert output1.output.energy == approx(-13.08492, rel=1e-2)
+        assert output1.output.n_steps == 27
+    else:
+        assert output1.output.energy == approx(-10.8523, rel=1e-4)
+        assert output1.output.n_steps == 17