test_phonon_maker_initialization_with_all_mlff

Author: janosh

tests/common/jobs/test_phonon.py

@@ -1,8 +1,11 @@
-from jobflow import run_locally
+from jobflow import Flow, run_locally
 from numpy.testing import assert_allclose
-from pymatgen.core.structure import Structure
+from pymatgen.core import Structure
 
 from atomate2.common.jobs.phonons import get_supercell_size
+from atomate2.forcefields.flows.phonons import PhononMaker
+from atomate2.forcefields.jobs import ForceFieldRelaxMaker, ForceFieldStaticMaker
+from atomate2.forcefields.utils import MLFF
 
 
 def test_phonon_get_supercell_size(clean_dir, si_structure: Structure):
@@ -12,3 +15,40 @@ def test_phonon_get_supercell_size(clean_dir, si_structure: Structure):
     responses = run_locally(job, create_folders=True, ensure_success=True)
 
     assert_allclose(responses[job.uuid][1].output, [[6, -2, 0], [0, 6, 0], [-3, -2, 5]])
+
+
+def test_phonon_maker_initialization_with_all_mlff(si_structure):
+    """Test PhononMaker can be initialized with all MLFF static and relax makers."""
+
+    for mlff in MLFF:
+        static_maker = ForceFieldStaticMaker(
+            name=f"{mlff} static",
+            force_field_name=str(mlff),
+        )
+        relax_maker = ForceFieldRelaxMaker(
+            name=f"{mlff} relax",
+            force_field_name=str(mlff),
+            relax_kwargs={"fmax": 0.00001},
+        )
+
+        try:
+            phonon_maker = PhononMaker(
+                bulk_relax_maker=relax_maker,
+                static_energy_maker=static_maker,
+                phonon_displacement_maker=static_maker,
+                use_symmetrized_structure="conventional",
+                create_thermal_displacements=False,
+                store_force_constants=False,
+            )
+
+            flow = phonon_maker.make(si_structure)
+            assert isinstance(flow, Flow)
+            assert len(flow) == 7, f"{len(flow)=}"
+            assert flow[1].name == f"{mlff} relax", f"{flow[1].name=}"
+            assert flow[3].name == f"{mlff} static", f"{flow[3].name=}"
+            assert flow[4].name == "generate_phonon_displacements", f"{flow[4].name=}"
+            assert flow[5].name == "run_phonon_displacements", f"{flow[5].name=}"
+
+        except Exception as exc:
+            exc.add_note(f"Failed to initialize PhononMaker with {mlff=} makers")
+            raise