test md

mlip_arena/tasks/md.py

@@ -196,10 +196,10 @@ def run(
     device: str | None = None,
     ensemble: Literal["nve", "nvt", "npt"] = "nvt",
     dynamics: str | MolecularDynamics = "langevin",
-    time_step: float | None = None,
-    total_time: float = 1000,
-    temperature: float | Sequence | np.ndarray | None = 300.0,
-    pressure: float | Sequence | np.ndarray | None = None,
+    time_step: float | None = None, # fs
+    total_time: float = 1000,  # fs
+    temperature: float | Sequence | np.ndarray | None = 300.0, # K
+    pressure: float | Sequence | np.ndarray | None = None, # eV/A^3
     ase_md_kwargs: dict | None = None,
     md_velocity_seed: int | None = None,
     zero_linear_momentum: bool = True,
@@ -363,6 +363,7 @@ def _callback(dyn: MolecularDynamics = md_runner) -> None:
         md_runner.run(steps=n_steps)
         end_time = datetime.now()
 
+    if traj_file is not None:
         traj.close()
 
     return {

tests/test_eos.py

@@ -9,11 +9,6 @@
 
 atoms = bulk("Cu", "fcc", a=3.6)
 
-# @pytest.fixture(autouse=True, scope="session")
-# def prefect_test_fixture():
-#     with prefect_test_harness():
-#         yield
-
 @pytest.mark.skipif(sys.version_info[:2] != (3,11), reason="avoid prefect race condition on concurrent tasks")
 @pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]])
 def test_eos(model: MLIPEnum):

tests/test_md.py

@@ -0,0 +1,25 @@
+
+import sys
+
+import pytest
+from ase.build import bulk
+
+from mlip_arena.models import MLIPEnum
+from mlip_arena.tasks.md import run as MD
+
+atoms = bulk("Cu", "fcc", a=3.6)
+
+@pytest.mark.skipif(sys.version_info[:2] != (3,11), reason="avoid prefect race condition on concurrent tasks")
+@pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]])
+def test_nve(model: MLIPEnum):
+
+    result = MD.fn(
+        atoms,
+        calculator_name=model.name,
+        calculator_kwargs={},
+        ensemble="nve",
+        dynamics="velocityverlet",
+        total_time=3,
+    )
+
+    assert isinstance(result["atoms"].get_potential_energy(), float)