add tests for M3GNetRelaxMaker and M3GNetStaticMaker

tests/forcefields/test_jobs.py

@@ -1,7 +1,7 @@
 from pytest import approx
 
 
-def test_static_maker(si_structure):
+def test_chgnet_static_maker(si_structure):
     from jobflow import run_locally
 
     from atomate2.forcefields.jobs import CHGNetStaticMaker
@@ -23,7 +23,7 @@ def test_static_maker(si_structure):
     assert output1.output.n_steps == 1
 
 
-def test_relax_maker(si_structure):
+def test_chgnet_relax_maker(si_structure):
     from jobflow import run_locally
 
     from atomate2.forcefields.jobs import CHGNetRelaxMaker
@@ -46,3 +46,46 @@ def test_relax_maker(si_structure):
         0.002112872898578644, rel=1e-4
     )
     assert output1.output.n_steps == 12
+
+
+def test_m3gnet_static_maker(si_structure):
+    from jobflow import run_locally
+
+    from atomate2.forcefields.jobs import M3GNetStaticMaker
+    from atomate2.forcefields.schemas import ForceFieldTaskDocument
+
+    task_doc_kwargs = {"ionic_step_data": ("structure", "energy")}
+
+    # generate job
+    job = M3GNetStaticMaker(task_document_kwargs=task_doc_kwargs).make(si_structure)
+
+    # run the flow or job and ensure that it finished running successfully
+    responses = run_locally(job, ensure_success=True)
+
+    # validation the outputs of the job
+    output1 = responses[job.uuid][1].output
+    assert isinstance(output1, ForceFieldTaskDocument)
+    assert output1.output.energy == approx(-10.711267471313477, rel=1e-4)
+    assert output1.output.n_steps == 1
+
+
+def test_m3gnet_relax_maker(si_structure):
+    from jobflow import run_locally
+
+    from atomate2.forcefields.jobs import M3GNetRelaxMaker
+    from atomate2.forcefields.schemas import ForceFieldTaskDocument
+
+    # 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 = M3GNetRelaxMaker(steps=25).make(si_structure)
+
+    # run the flow or job and ensure that it finished running successfully
+    responses = run_locally(job, ensure_success=True)
+
+    # validating the outputs of the job
+    output1 = responses[job.uuid][1].output
+    assert isinstance(output1, ForceFieldTaskDocument)
+    assert output1.output.energy == approx(-10.710836410522461, rel=1e-4)
+    assert output1.output.n_steps == 14