diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 9b85fc6167..07ec10cd12 100644 --- a/.github/workflows/testing.yml +++ b/.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 diff --git a/pyproject.toml b/pyproject.toml index b794dd3193..dcb4f99c88 100644 --- a/pyproject.toml +++ b/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"] diff --git a/tests/aims/species_dir/light/25_Mn_default b/tests/aims/species_dir/light/25_Mn_default index 700d08cdec..898c9e8d49 100644 --- a/tests/aims/species_dir/light/25_Mn_default +++ b/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 diff --git a/tests/aims/test_flows/test_magnetism.py b/tests/aims/test_flows/test_magnetism.py index bf7cf31c5b..dc44fed94e 100644 --- a/tests/aims/test_flows/test_magnetism.py +++ b/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 diff --git a/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz index 70e55145e3..796eb376a6 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz differ diff --git a/tests/test_data/aims/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/control.in.gz index 1920d3f670..d90a75d753 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/control.in.gz differ diff --git a/tests/test_data/aims/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/control.in.gz index e9d546db88..cabdbdd041 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/control.in.gz differ diff --git a/tests/test_data/aims/MgMn2O4_magnetic/static_1_3_(fm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/static_1_3_(fm)/inputs/control.in.gz index 400522bd39..4705ef3fd0 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/static_1_3_(fm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/static_1_3_(fm)/inputs/control.in.gz differ diff --git a/tests/test_data/aims/MgMn2O4_magnetic/static_2_3_(afm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/static_2_3_(afm)/inputs/control.in.gz index 5cc1a12161..cdcd463fce 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/static_2_3_(afm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/static_2_3_(afm)/inputs/control.in.gz differ diff --git a/tests/test_data/aims/MgMn2O4_magnetic/static_3_3_(afm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/static_3_3_(afm)/inputs/control.in.gz index be067f99d5..00639a1cdd 100644 Binary files a/tests/test_data/aims/MgMn2O4_magnetic/static_3_3_(afm)/inputs/control.in.gz and b/tests/test_data/aims/MgMn2O4_magnetic/static_3_3_(afm)/inputs/control.in.gz differ