Readd aims magnetism test

.github/workflows/testing.yml

@@ -66,7 +66,7 @@ jobs:
           python -m pip install --upgrade pip
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,tests,abinit,approxneb]
+          uv pip install .[strict,strict-forcefields,tests,abinit,approxneb,aims]
           uv pip install torch-runstats torch_dftd
           uv pip install --no-deps nequip==0.5.6
 
@@ -156,7 +156,7 @@ jobs:
   test-notebooks-and-ase:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
-    
+
     # It seems like anything torch-dependent and tblite can't be installed in the same environment
     # without the tblite tests failing in CI, see, e.g.:
     # https://github.com/tblite/tblite/issues/116
@@ -267,7 +267,7 @@ jobs:
           python -m pip install --upgrade pip
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,tests,abinit]
+          uv pip install .[strict,strict-forcefields,tests,abinit,aims]
           uv pip install torch-runstats
           uv pip install --no-deps nequip==0.5.6
 

pyproject.toml

@@ -40,6 +40,7 @@ dependencies = [
 
 [project.optional-dependencies]
 abinit = ["abipy>=0.9.3"]
+aims = ["pymatgen-io-aims>=0.0.3"]
 amset = ["amset>=0.4.15", "pydash"]
 cclib = ["cclib"]
 mp = ["mp-api>=0.37.5"]

tests/aims/species_dir/light/25_Mn_default

@@ -69,9 +69,9 @@
 #     hydro 5 g 10.8
 #     hydro 3 s 3.8
 #  "Third tier" - improvements: -1.38 meV to -0.13 meV
-#     hydro 5 p 8.6   -1.38 meV
-#     hydro 6 h 16    -0.73 meV
-#     hydro 3 d 10.8  -0.43 meV
+#     hydro 5 p 8.6
+#     hydro 6 h 16
+#     hydro 3 d 10.8
 #     hydro 5 f 6.8   # forced: -0.26 meV
 #     hydro 5 g 6.4   # forced: -0.21 meV
 #     hydro 5 s 9.8   # forced: -0.13 meV

tests/aims/test_flows/test_magnetism.py

@@ -15,13 +15,7 @@
 cwd = os.getcwd()
 
 
-@pytest.mark.skip(
-    reason="pymatgen 2024.11.13 broke this test with ValueError: Structure contains "
-    "magnetic moments on both magmom site properties and spin species properties. This "
-    "is ambiguous. Remove one or the other."
-)
-# TODO re-attempt to fix and unskip this test
-def test_magnetic_orderings(mock_aims, tmp_path, species_dir, mg2mn4o8):
+def test_magnetic_orderings(mock_aims, species_dir, mg2mn4o8):
     parameters = {
         "k_grid": [2, 2, 2],
         "species_dir": (species_dir / "light").as_posix(),
@@ -50,9 +44,9 @@ def test_magnetic_orderings(mock_aims, tmp_path, species_dir, mg2mn4o8):
 
     flow = maker.make(mg2mn4o8)
 
-    os.chdir(tmp_path)
+    # os.chdir(tmp_path)
     responses = run_locally(flow, create_folders=True, ensure_success=True)
-    os.chdir(cwd)
+    # os.chdir(cwd)
 
     final_output = responses[flow.jobs[-1].uuid][1].output