add molecule test for forcefield

Author: yaoyi92

tests/conftest.py

@@ -12,7 +12,7 @@
 from jobflow.settings import JobflowSettings
 from maggma.stores import MemoryStore
 from monty.serialization import loadfn
-from pymatgen.core import Structure
+from pymatgen.core import Molecule, Structure
 
 from atomate2.utils.log import initialize_logger
 
@@ -117,6 +117,11 @@ def ba_ti_o3_structure(test_dir):
     return Structure.from_file(test_dir / "structures" / "BaTiO3.cif")
 
 
+@pytest.fixture
+def water_molecule(test_dir):
+    return Molecule.from_file(test_dir / "molecules" / "water.xyz")
+
+
 @pytest.fixture(autouse=True)
 def mock_jobflow_settings(memory_jobstore):
     """Mock the jobflow settings to use our specific jobstore (with data store)."""

tests/forcefields/test_jobs.py

@@ -3,7 +3,7 @@
 
 import pytest
 from jobflow import run_locally
-from pymatgen.core import Structure
+from pymatgen.core import Molecule, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pytest import approx, importorskip
 
@@ -319,9 +319,7 @@ def test_mace_relax_maker(
         assert output1.output.n_steps == 7
 
 
-def test_mace_mpa_0_relax_maker(
-    si_structure: Structure,
-):
+def test_mace_mpa_0_relax_maker(si_structure: Structure, water_molecule: Molecule):
     job = ForceFieldRelaxMaker(
         force_field_name="MACE_MPA_0",
         steps=25,
@@ -333,12 +331,27 @@ def test_mace_mpa_0_relax_maker(
     # validating the outputs of the job
     output = responses[job.uuid][1].output
 
+    job_mol = ForceFieldRelaxMaker(
+        force_field_name="MACE_MPA_0",
+        steps=25,
+        relax_kwargs={"fmax": 0.005},
+    ).make(water_molecule)
+    # run the flow or job and ensure that it finished running successfully
+    responses_mol = run_locally(job_mol, ensure_success=True)
+
+    # validating the outputs of the job
+    output_mol = responses_mol[job_mol.uuid][1].output
+
     assert output.ase_calculator_name == "MLFF.MACE_MPA_0"
     assert output.output.energy == pytest.approx(-10.829493522644043)
     assert output.output.structure.volume == pytest.approx(40.87471552602735)
     assert len(output.output.ionic_steps) == 4
     assert output.structure.volume == output.output.structure.volume
 
+    assert output_mol.ase_calculator_name == "MLFF.MACE_MPA_0"
+    assert output_mol.output.energy == pytest.approx(-13.786081314086914)
+    assert len(output_mol.output.ionic_steps) == 20
+
 
 def test_gap_static_maker(si_structure: Structure, test_dir):
     importorskip("quippy")

tests/test_data/molecules/water.xyz

@@ -0,0 +1,5 @@
+3
+Water molecule
+O          0.00000        0.00000        0.11779
+H          0.00000        0.75545       -0.47116
+H          0.00000       -0.75545       -0.47116