Readd aims magnetism test (#1137)

* Readd aims magnetism test

* Update pymatgen version

* Fixes magnetic test if latest pymatgen/pymatgen-io-aims installed

* Add FHI-aims dep to testing

* add pymatgen dependence to aims

* temp emmet core upper pin

* add aims to strict

* migrate import statement

* Fix errors from new pymatgen interface

1) Energy -> Free Energy in FHI-aims for Force Consistent energies
2) up pymatgen-io-aims to account for stress definition differences

* modify pyproject to see why there is the conflict

* Remove pymatgen <2025.10.7 from pyproject

* Add aims dep to another set of tests

* bump pymatgen-io-aims version again

* Update pyproject to test if errors persist

* tweak test tol

---------

Co-authored-by: Aaron Kaplan <[email protected]>
Co-authored-by: esoteric-ephemera <[email protected]>

Author: tpurcell90

.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
@@ -198,7 +198,7 @@ jobs:
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          uv pip install .[strict,tests]
+          uv pip install .[strict,tests,aims]
           uv pip install tblite>=0.4.0
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
@@ -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

@@ -34,16 +34,17 @@ dependencies = [
     "numpy",
     "pydantic-settings>=2.0.3",
     "pydantic>=2.0.1",
-    "pymatgen>=2024.11.13,<2025.10.7",
+    "pymatgen>=2024.11.13",
     "pymongo<=4.10.1",
 ]
 
 [project.optional-dependencies]
 abinit = ["abipy>=0.9.3"]
+aims = ["pymatgen-io-aims>=0.0.5", "pymatgen>=2025.10.7"]
 amset = ["amset>=0.4.15", "pydash"]
 cclib = ["cclib>=1.8.1"]
 mp = ["mp-api>=0.37.5"]
-phonons = ["phonopy>=1.10.8", "seekpath>=2.0.0"]
+phonons = ["phonopy>=1.10.8,<2.43.3", "seekpath>=2.0.0"] # issue writing CIFs because of bug in phonopy >=2.43.3
 lobster = ["ijson>=3.2.2", "lobsterpy>=0.4.0"]
 defects = [
     "dscribe>=1.2.0",

src/atomate2/aims/jobs/core.py

@@ -10,7 +10,7 @@
 
 from jobflow import Response, job
 from monty.serialization import dumpfn
-from pymatgen.io.aims.parsers import read_aims_output
+from pyfhiaims.external_interfaces.ase.io import read_aims_output
 from pymatgen.io.aims.sets.bs import BandStructureSetGenerator, GWSetGenerator
 from pymatgen.io.aims.sets.core import (
     RelaxSetGenerator,

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_eos.py

@@ -101,6 +101,6 @@ def test_eos_from_parameters(mock_aims, tmp_path, si, species_dir):
     assert len(output["relax"]["energy"]) == 5
     # the initial calculation also participates in the fit here
     assert output["relax"]["EOS"]["birch_murnaghan"]["b0"] == pytest.approx(
-        0.5189578108402951,
-        rel=1e-4,
+        0.5188838108657945,
+        rel=1e-3,
     )

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
 

tests/aims/test_makers/test_gw.py

@@ -33,4 +33,4 @@ def test_gw_maker_molecule(tmp_dir, species_dir, mock_aims, o2):
     # validation the outputs of the job (maybe add gw energy levels as well)
     output1 = responses[job.uuid][1].output
     assert isinstance(output1, AimsTaskDoc)
-    assert output1.output.energy == pytest.approx(-4092.0702534)
+    assert output1.output.energy == pytest.approx(-4092.12667244759)