pin matplotlib<3.9.1 as temp fix for windows CI

see matplotlib/matplotlib#28551

Author: janosh

pyproject.toml

@@ -106,6 +106,8 @@ optional = [
     "h5py>=3.11.0",
     "jarvis-tools>=2020.7.14",
     "matgl>=1.1.1",
+    # TODO: track https://github.com/matplotlib/matplotlib/issues/28551
+    "matplotlib>=3.8,<3.9.1",
     "netCDF4>=1.6.5",
     "phonopy>=2.23",
     "seekpath>=2.0.1",

src/pymatgen/io/core.py

@@ -177,8 +177,8 @@ def __setitem__(self, key: PathLike, value: str | InputFile) -> None:
     def __delitem__(self, key: PathLike) -> None:
         del self.inputs[key]
 
-    # enable dict merge
     def __or__(self, other: dict | Self) -> Self:
+        # enable dict merge operator | for InputSet
         if isinstance(other, dict):
             other = type(self)(other)
         if not isinstance(other, type(self)):

src/pymatgen/util/provenance.py

@@ -256,7 +256,7 @@ def __init__(
         if not all(sys.getsizeof(h) < MAX_HNODE_SIZE for h in history):
             raise ValueError(f"One or more history nodes exceeds the maximum size limit of {MAX_HNODE_SIZE} bytes")
 
-        self.created_at = created_at or datetime.now(tz=timezone.utc)
+        self.created_at = created_at or f"{datetime.now(tz=timezone.utc):%Y-%m-%d %H:%M:%S.%f%z}"
 
     def as_dict(self):
         """Get MSONable dict."""

tests/util/test_provenance.py

@@ -20,7 +20,7 @@
 __date__ = "2/14/13"
 
 
-class StructureNLCase(TestCase):
+class TestStructureNL(TestCase):
     def setUp(self):
         # set up a Structure
         self.struct = Structure(np.eye(3, 3) * 3, ["Fe"], [[0, 0, 0]])
@@ -214,8 +214,14 @@ def test_as_from_dict(self):
             {"_my_data": "string"},
             [self.valid_node, self.valid_node2],
         )
-        b = StructureNL.from_dict(struct_nl.as_dict())
-        assert struct_nl == b
+        round_trip_from_dict = StructureNL.from_dict(struct_nl.as_dict())
+        needed_attrs = ("structure", "authors", "projects", "references", "remarks", "data", "history", "created_at")
+        for attr in needed_attrs:
+            print(f"{attr}={getattr(struct_nl, attr)}")
+            print(f"{getattr(round_trip_from_dict, attr)=}")
+        print(f"{round_trip_from_dict=}")
+        print(f"{struct_nl=}")
+        assert struct_nl == round_trip_from_dict
         # complicated objects in the 'data' and 'nodes' field
         complicated_node = {
             "name": "complicated node",
@@ -231,15 +237,15 @@ def test_as_from_dict(self):
             {"_my_data": {"structure": self.s2}},
             [complicated_node, self.valid_node],
         )
-        b = StructureNL.from_dict(struct_nl.as_dict())
+        round_trip_from_dict = StructureNL.from_dict(struct_nl.as_dict())
         assert (
-            struct_nl == b
+            struct_nl == round_trip_from_dict
         ), "to/from dict is broken when object embedding is used! Apparently MontyEncoding is broken..."
 
         # Test molecule
         mol_nl = StructureNL(self.mol, self.hulk, references=self.pmg)
-        b = StructureNL.from_dict(mol_nl.as_dict())
-        assert mol_nl == b
+        round_trip_from_dict = StructureNL.from_dict(mol_nl.as_dict())
+        assert mol_nl == round_trip_from_dict
 
     def test_from_structures(self):
         s1 = Structure(np.eye(3) * 5, ["Fe"], [[0, 0, 0]])