Fix Incar check_params for Union type (#3958)

* add test case for Union type LREAL

* remove debug msg

* update type check mechanism

* use eval for type checking

* use isinstance syntax

* try to increase dependency palettable version

* bump monty to 2024.7.29

* pin torch version until matgl release

* Revert "pin torch version until matgl release"

This reverts commit 215c888.

* skip failing matgl tests for now

---------

Signed-off-by: Janosh Riebesell <[email protected]>
Co-authored-by: Janosh Riebesell <[email protected]>

Author: DanielYang59

pyproject.toml

@@ -57,9 +57,11 @@ classifiers = [
 dependencies = [
     "joblib>=1",
     "matplotlib>=3.8",
-    "monty>=2024.5.24",
+    "monty>=2024.7.29",
     "networkx>=2.2",
-    "palettable>=3.1.1",
+    'numpy>=1.25.0,<2.0 ; platform_system == "Windows"',
+    'numpy>=1.25.0 ; platform_system != "Windows"',
+    "palettable>=3.3.3",
     "pandas>=2",
     "plotly>=4.5.0",
     "pybtex>=0.24.0",

src/pymatgen/io/vasp/incar_parameters.json

@@ -650,7 +650,7 @@
     "type": "bool"
  },
  "LREAL": {
-   "type": "Union[bool, str]",
+   "type": "(bool, str)",
    "values": [
       false,
       true,

src/pymatgen/io/vasp/inputs.py

@@ -1028,10 +1028,10 @@ def check_params(self) -> None:
                 continue
 
             # Check value and its type
-            param_type = incar_params[tag].get("type")
-            allowed_values = incar_params[tag].get("values")
+            param_type: str = incar_params[tag].get("type")
+            allowed_values: list[Any] = incar_params[tag].get("values")
 
-            if param_type is not None and type(val).__name__ != param_type:
+            if param_type is not None and not isinstance(val, eval(param_type)):
                 warnings.warn(f"{tag}: {val} is not a {param_type}", BadIncarWarning, stacklevel=2)
 
             # Only check value when it's not None,

tests/core/test_structure.py

@@ -1769,6 +1769,7 @@ def test_relax_ase_opt_kwargs(self):
         assert traj[0] != traj[-1]
         assert os.path.isfile(traj_file)
 
+    @pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
     def test_calculate_m3gnet(self):
         pytest.importorskip("matgl")
         calculator = self.get_structure("Si").calculate()
@@ -1780,6 +1781,7 @@ def test_calculate_m3gnet(self):
         assert np.linalg.norm(calculator.results["forces"]) == approx(7.8123485e-06, abs=0.2)
         assert np.linalg.norm(calculator.results["stress"]) == approx(1.7861567, abs=2)
 
+    @pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
     def test_relax_m3gnet(self):
         matgl = pytest.importorskip("matgl")
         struct = self.get_structure("Si")
@@ -1790,6 +1792,7 @@ def test_relax_m3gnet(self):
             actual = relaxed.dynamics[key]
             assert actual == val, f"expected {key} to be {val}, {actual=}"
 
+    @pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
     def test_relax_m3gnet_fixed_lattice(self):
         matgl = pytest.importorskip("matgl")
         struct = self.get_structure("Si")
@@ -1798,6 +1801,7 @@ def test_relax_m3gnet_fixed_lattice(self):
         assert isinstance(relaxed.calc, matgl.ext.ase.M3GNetCalculator)
         assert relaxed.dynamics["optimizer"] == "BFGS"
 
+    @pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
     def test_relax_m3gnet_with_traj(self):
         pytest.importorskip("matgl")
         struct = self.get_structure("Si")

tests/io/vasp/test_inputs.py

@@ -774,6 +774,7 @@ def test_check_params(self):
                     "AMIN": 0.01,
                     "ICHARG": 1,
                     "MAGMOM": [1, 2, 4, 5],
+                    "LREAL": True,  # special case: Union type
                     "NBAND": 250,  # typo in tag
                     "METAGGA": "SCAM",  # typo in value
                     "EDIFF": 5 + 1j,  # value should be a float