Fix isses with circular import of pymatgen.

Author: shyuep

pymatgen-test-files

@@ -102,9 +102,10 @@ matcalc = [
 mlp = ["matgl>=2.0.4 ; python_version<'3.13'"]
 numba = ["numba>=0.55"]
 optional = [
-    "pymatgen[abinit,ase,matcalc,mlp,tblite,zeopp]",
+    "netcdf4>=1.7.2",
+    "ase>=3.23.0",
     "beautifulsoup4",
-    "pymatgen-analysis-alloys",
+    #"pymatgen-analysis-alloys",
     # PR4347: BoltzTraP2 needs to bump cmake version for spglib build
     # "BoltzTraP2>=24.9.4",
     "chemview>=0.6",
@@ -114,10 +115,11 @@ optional = [
     "hiphive>=1.3.1",
     "phonopy>=2.33.3",
     "seekpath>=2.0.1",
+    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"
 ]
 prototypes = ["pyxtal>=1.0", "pymatgen[symmetry]"]
 # moyopy[interface] includes ase
-symmetry = ["moyopy[interface]>=0.3", "spglib>=2.5"]
+symmetry = ["moyopy[interface]>=0.3"]
 # tblite only support Python 3.12+ through conda-forge
 # https://github.com/tblite/tblite/issues/175
 tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]

pyproject.toml

@@ -418,9 +418,12 @@ def map_charges(q) -> str:
                 "Dihedral Coeffs",
                 "Improper Coeffs",
             ]:
-                dfs: list[pd.DataFrame] = [val.iloc[i : i + 1] for i in range(len(val.index))]
+                # Split into one-row DataFrames (avoid np.array_split: it returns ndarrays)
+                dfs = [val.iloc[i : i + 1] for i in range(len(val))]
                 df_string = ""
                 for idx, df in enumerate(dfs):
+                    if not isinstance(df, pd.DataFrame):
+                        df = pd.DataFrame(np.atleast_2d(df), columns=val.columns)
                     if isinstance(df.iloc[0]["coeff1"], str):
                         try:
                             formatters = {

src/pymatgen/io/lammps/data.py

@@ -299,7 +299,7 @@ def test_tensor_mapping(self):
         assert empty[tkey] == 1
 
     def test_populate(self):
-        toec_path = TEST_FILES_DIR / "analysis" / "elasticity" / "test_toec_data.json"
+        toec_path = TEST_FILES_DIR / "core" / "elasticity" / "test_toec_data.json"
         if not toec_path.exists():
             pytest.skip("test_toec_data.json not found (pymatgen-test-files)")
         test_data = loadfn(str(toec_path))