Freeze arguments to pick_calculator

.github/workflows/tests.yaml

@@ -343,10 +343,15 @@ jobs:
         run: |
           echo "COVERAGE_CORE=sysmon" >> $GITHUB_ENV
 
-      - name: huggingface hub login
+      - name: HuggingFace Hub Login
         env:
           HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }}
-        run: huggingface-cli login --token $HF_TOKEN
+        run: |
+          if [ -n "$HF_TOKEN" ]; then
+            huggingface-cli login --token "$HF_TOKEN"
+          else
+            echo "HF_TOKEN is not set. Skipping login."
+          fi
 
       - name: Run tests with pytest
         run: pytest -k 'mlp or newtonnet or geodesic' --durations=10 --cov=quacc --cov-report=xml

pyproject.toml

@@ -29,6 +29,7 @@ dependencies = [
     "ase>=3.24.0", # for Atoms object and calculators
     "custodian>=2024.10.15", # for automated error corrections
     "emmet-core>=0.84.3rc6", # for pre-made schemas
+    "frozendict>=2.4.6", # for caching of dictionaries in @lru_cache
     "maggma>=0.64.0", # for database handling
     "monty>=2024.5.15", # miscellaneous Python utilities
     "numpy>=1.25.0", # for array handling
@@ -45,7 +46,7 @@ covalent = ["covalent>=0.234.1-rc.0; platform_system!='Windows'", "covalent-clou
 dask = ["dask[distributed]>=2023.12.1", "dask-jobqueue>=0.8.2"]
 defects = ["pymatgen-analysis-defects>=2024.10.22", "shakenbreak>=3.2.0"]
 jobflow = ["jobflow>=0.1.14", "jobflow-remote[gui]>=0.1.0"]
-mlp1 = ["chgnet>=0.3.3", "torch-dftd>=0.4.0", "sevenn>=0.10.1", "orb-models>=0.4.1", "fairchem-core>=1.4.0"]
+mlp1 = ["chgnet>=0.3.3", "torch-dftd>=0.4.0", "sevenn>=0.10.1",  "orb-models>=0.4.1", "fairchem-core>=1.6.0"]
 mlp2 = ["mace-torch>=0.3.3", "matgl>=1.1.2"]
 mp = ["atomate2>=0.0.14"]
 newtonnet = ["newtonnet>=1.1"]

src/quacc/recipes/mlp/_base.py

@@ -2,11 +2,13 @@
 
 from __future__ import annotations
 
-from functools import lru_cache
+from functools import lru_cache, wraps
 from importlib.util import find_spec
 from logging import getLogger
 from typing import TYPE_CHECKING
 
+from frozendict import frozendict
+
 if TYPE_CHECKING:
     from typing import Literal
 
@@ -15,6 +17,24 @@
 LOGGER = getLogger(__name__)
 
 
+def freezeargs(func):
+    """Convert a mutable dictionary into immutable.
+    Useful to make sure dictionary args are compatible with cache
+    From https://stackoverflow.com/a/53394430
+    """
+
+    @wraps(func)
+    def wrapped(*args, **kwargs):
+        args = (frozendict(arg) if isinstance(arg, dict) else arg for arg in args)
+        kwargs = {
+            k: frozendict(v) if isinstance(v, dict) else v for k, v in kwargs.items()
+        }
+        return func(*args, **kwargs)
+
+    return wrapped
+
+
+@freezeargs
 @lru_cache
 def pick_calculator(
     method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet", "orb", "fairchem"],

tests/core/recipes/mlp_recipes/test_core_recipes.py

@@ -27,8 +27,12 @@
 if has_orb := find_spec("orb_models"):
     methods.append("orb")
 
-if has_fairchem := find_spec("fairchem"):
-    methods.append("fairchem")
+if find_spec("fairchem"):
+    from huggingface_hub.utils._auth import get_token
+
+    if get_token() is not None:
+        has_fairchem_and_huggingface_token = True
+        methods.append("fairchem")
 
 
 @pytest.mark.skipif(has_chgnet is None, reason="chgnet not installed")
@@ -77,6 +81,16 @@ def test_static_job(tmp_path, monkeypatch, method):
     assert output["atoms"] == atoms
 
 
+@pytest.mark.skipif(has_sevennet is None, reason="sevennet not installed")
+def test_static_job_with_dict_kwargs(tmp_path, monkeypatch):
+    monkeypatch.chdir(tmp_path)
+
+    atoms = bulk("Cu")
+
+    # Make sure that pick_calculator works even with dictionary kwargs
+    static_job(atoms, method="sevennet", sevennet_config={"test": 1})
+
+
 def test_relax_job_missing_pynanoflann(monkeypatch):
     def mock_find_spec(name):
         if name == "pynanoflann":
@@ -85,7 +99,7 @@ def mock_find_spec(name):
 
     import quacc.recipes.mlp._base
 
-    quacc.recipes.mlp._base.pick_calculator.cache_clear()
+    quacc.recipes.mlp._base.pick_calculator.__wrapped__.cache_clear()
     monkeypatch.setattr("importlib.util.find_spec", mock_find_spec)
     monkeypatch.setattr("quacc.recipes.mlp._base.find_spec", mock_find_spec)
     with pytest.raises(ImportError, match=r"orb-models requires pynanoflann"):

tests/requirements.txt

@@ -1,6 +1,7 @@
 ase==3.24.0
 custodian==2024.10.16
 emmet-core==0.84.5
+frozendict==2.4.6
 maggma==0.71.5
 monty==2025.3.3
 numpy==1.26.4