NEED CONFIRM: replace BoltztrapError with more semantic exception

src/pymatgen/electronic_structure/boltztrap2.py

@@ -35,7 +35,6 @@
 from tqdm import tqdm
 
 from pymatgen.electronic_structure.bandstructure import BandStructure, BandStructureSymmLine, Spin
-from pymatgen.electronic_structure.boltztrap import BoltztrapError
 from pymatgen.electronic_structure.dos import CompleteDos, Dos, Orbital
 from pymatgen.electronic_structure.plotter import BSPlotter, DosPlotter
 from pymatgen.io.ase import AseAtomsAdaptor
@@ -52,7 +51,7 @@
     from BoltzTraP2 import bandlib as BL
     from BoltzTraP2 import fite, sphere, units
 except ImportError as exc:
-    raise BoltztrapError("BoltzTraP2 has to be installed and working") from exc
+    raise ImportError("BoltzTraP2 has to be installed and working") from exc
 
 
 __author__ = "Francesco Ricci"
@@ -85,7 +84,7 @@ def __init__(self, obj, structure=None, nelect=None) -> None:
         elif isinstance(obj, BandStructure):
             bs_obj = obj
         else:
-            raise BoltztrapError("The object provided is neither a Bandstructure nor a Vasprun.")
+            raise TypeError("The object provided is neither a Bandstructure nor a Vasprun.")
 
         self.kpoints = np.array([kp.frac_coords for kp in bs_obj.kpoints])
 
@@ -94,7 +93,7 @@ def __init__(self, obj, structure=None, nelect=None) -> None:
         elif structure:
             self.structure = structure
         else:
-            raise BoltztrapError("A structure must be given.")
+            raise ValueError("A structure must be given.")
 
         self.atoms = AseAtomsAdaptor.get_atoms(self.structure)
         self.proj_all = None
@@ -131,7 +130,7 @@ def __init__(self, obj, structure=None, nelect=None) -> None:
         elif self.vbm_idx:
             self.nelect_all = self.vbm_idx + self.cbm_idx + 1
         else:
-            raise BoltztrapError("nelect must be given.")
+            raise ValueError("nelect must be given.")
 
     @classmethod
     def from_file(cls, vasprun_file: str | Path) -> Self:
@@ -322,7 +321,7 @@ def __init__(self, vrun_obj=None) -> None:
                     self.proj = next(iter(vrun_obj.projected_eigenvalues.values()))
 
             elif len(vrun_obj.eigenvalues) == 2:
-                raise BoltztrapError("spin bs case not implemented")
+                raise NotImplementedError("spin bs case not implemented")
 
             self.lattvec = self.atoms.get_cell().T * units.Angstrom
 
@@ -466,7 +465,7 @@ def load(self, fname="bztInterp.json.gz"):
             self.equivalences, coeffs = loadfn(fname)
             bands_loaded = False
         else:
-            raise BoltztrapError("Something wrong reading the data file!")
+            raise RuntimeError("Something wrong reading the data file!")
         self.coeffs = coeffs[0] + coeffs[1] * 1j
         return bands_loaded
 
@@ -582,7 +581,7 @@ def get_partial_doses(self, tdos, eband_ud, spins, enr, npts_mu, T, progress):
             progress: Default False, If True a progress bar is shown.
         """
         if not self.data.proj:
-            raise BoltztrapError("No projections loaded.")
+            raise ValueError("No projections loaded.")
 
         bkp_data_ebands = np.copy(self.data.ebands)
 
@@ -1036,13 +1035,13 @@ def plot_props(
         props_short = tuple(p[: len(prop_y)] for p in props)
 
         if prop_y not in props_short:
-            raise BoltztrapError("prop_y not valid")
+            raise ValueError("prop_y not valid")
 
         if prop_x not in {"mu", "doping", "temp"}:
-            raise BoltztrapError("prop_x not valid")
+            raise ValueError("prop_x not valid")
 
         if prop_z not in {"doping", "temp"}:
-            raise BoltztrapError("prop_z not valid")
+            raise ValueError("prop_z not valid")
 
         idx_prop = props_short.index(prop_y)
 
@@ -1078,7 +1077,7 @@ def plot_props(
                 plt.xlabel(r"$\mu$ (eV)", fontsize=30)
                 plt.xlim(xlim)
             else:
-                raise BoltztrapError(
+                raise ValueError(
                     "only prop_x=mu and prop_z=temp are \
                     available for c.c. and Hall c.c.!"
                 )
@@ -1155,7 +1154,7 @@ def plot_props(
     def plot_bands(self):
         """Plot a band structure on symmetry line using BSPlotter()."""
         if self.bzt_interp is None:
-            raise BoltztrapError("BztInterpolator not present")
+            raise ValueError("BztInterpolator not present")
 
         sbs = self.bzt_interp.get_band_structure()
 
@@ -1164,7 +1163,7 @@ def plot_bands(self):
     def plot_dos(self, T=None, npoints=10000):
         """Plot the total Dos using DosPlotter()."""
         if self.bzt_interp is None:
-            raise BoltztrapError("BztInterpolator not present")
+            raise ValueError("BztInterpolator not present")
 
         tdos = self.bzt_interp.get_dos(T=T, npts_mu=npoints)
         dosPlotter = DosPlotter()

tests/electronic_structure/test_boltztrap2.py

@@ -9,7 +9,6 @@
 from monty.tempfile import ScratchDir
 from pytest import approx
 
-from pymatgen.electronic_structure.boltztrap import BoltztrapError
 from pymatgen.electronic_structure.core import OrbitalType, Spin
 from pymatgen.io.vasp import Vasprun
 from pymatgen.util.testing import TEST_FILES_DIR
@@ -24,7 +23,7 @@
         VasprunLoader,
     )
 
-except BoltztrapError:
+except ImportError:
     pytest.skip("No boltztrap2", allow_module_level=True)
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/boltztrap2"