Fix typo in Cp2kOutput.parse_hirshfeld add_site_property("hirshf[i->'']eld") (materialsproject#4055)

* fix typo in Cp2kOutput.parse_hirshfeld add_site_property("hirshf[i->'']eld")

* fix Polarization doc str format

* fix pwmat type hints: np.array->np.ndarray

* rename single-letter index vars

* fix doc str return type np.(''->nd)array

* define successive immutable same-value vars on one line

found with regex \w+ = (\w+)\n\s+\w+ = \1
more left

Author: janosh

src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py

@@ -668,8 +668,7 @@ def pauling_stability_ratio(self):
             if self.ce_symbol in ["S:1", "L:2"]:
                 self._pauling_stability_ratio = 0.0
             else:
-                min_dist_anions = 1_000_000
-                min_dist_cation_anion = 1_000_000
+                min_dist_anions = min_dist_cation_anion = 1_000_000
                 for ipt1 in range(len(self.points)):
                     pt1 = np.array(self.points[ipt1])
                     min_dist_cation_anion = min(min_dist_cation_anion, np.linalg.norm(pt1 - self.central_site))

src/pymatgen/analysis/chemenv/utils/defs_utils.py

@@ -52,8 +52,7 @@ class AdditionalConditions:
     ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 3
     ONLY_ELEMENT_TO_OXYGEN_BONDS = 4
     # Short versions
-    NONE = NO_ADDITIONAL_CONDITION
-    NO_AC = NO_ADDITIONAL_CONDITION
+    NONE = NO_AC = NO_ADDITIONAL_CONDITION
     ONLY_ACB = ONLY_ANION_CATION_BONDS
     NO_E2SEB = NO_ELEMENT_TO_SAME_ELEMENT_BONDS
     ONLY_ACB_AND_NO_E2SEB = ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS

src/pymatgen/analysis/chemenv/utils/scripts_utils.py

@@ -358,8 +358,7 @@ def compute_environments(chemenv_configuration):
                     deltas = [np.zeros(3, float)]
                 if first_time and StructureVis is not None:
                     vis = StructureVis(show_polyhedron=False, show_unit_cell=True)
-                    vis.show_help = False
-                    first_time = False
+                    vis.show_help = first_time = False
                 else:
                     vis = None  # TODO: following code logic seems buggy
 
@@ -375,17 +374,17 @@ def compute_environments(chemenv_configuration):
                     ce = strategy.get_site_coordination_environment(site)
                     if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
                         for delta in deltas:
-                            psite = PeriodicSite(
+                            p_site = PeriodicSite(
                                 site.species,
                                 site.frac_coords + delta,
                                 site.lattice,
                                 properties=site.properties,
                             )
-                            vis.add_site(psite)
-                            neighbors = strategy.get_site_neighbors(psite)
+                            vis.add_site(p_site)
+                            neighbors = strategy.get_site_neighbors(p_site)
                             draw_cg(
                                 vis,
-                                psite,
+                                p_site,
                                 neighbors,
                                 cg=lgf.allcg.get_geometry_from_mp_symbol(ce[0]),
                                 perm=ce[1]["permutation"],

src/pymatgen/analysis/chempot_diagram.py

@@ -670,11 +670,9 @@ def get_centroid_2d(vertices: np.ndarray) -> np.ndarray:
             circumferentially
 
     Returns:
-        np.array: Giving 2-d centroid coordinates.
+        np.ndarray: Giving 2-d centroid coordinates.
     """
-    cx = 0
-    cy = 0
-    a = 0
+    cx = cy = a = 0
 
     for idx in range(len(vertices) - 1):
         xi = vertices[idx, 0]

src/pymatgen/analysis/diffraction/core.py

@@ -188,8 +188,8 @@ def plot_structures(self, structures, fontsize=6, **kwargs):
         n_rows = len(structures)
         fig, axes = plt.subplots(nrows=n_rows, ncols=1, sharex=True, squeeze=False)
 
-        for i, (ax, structure) in enumerate(zip(axes.ravel(), structures, strict=True)):
-            self.get_plot(structure, fontsize=fontsize, ax=ax, with_labels=i == n_rows - 1, **kwargs)
+        for idx, (ax, structure) in enumerate(zip(axes.ravel(), structures, strict=True)):
+            self.get_plot(structure, fontsize=fontsize, ax=ax, with_labels=idx == n_rows - 1, **kwargs)
             spg_symbol, spg_number = structure.get_space_group_info()
             ax.set_title(f"{structure.formula} {spg_symbol} ({spg_number}) ")
 
@@ -207,7 +207,7 @@ def get_unique_families(hkls):
         {hkl: multiplicity}: A dict with unique hkl and multiplicity.
     """
 
-    # TODO: Definitely can be sped up.
+    # TODO can definitely be sped up
     def is_perm(hkl1, hkl2) -> bool:
         h1 = np.abs(hkl1)
         h2 = np.abs(hkl2)

src/pymatgen/analysis/ferroelectricity/polarization.py

@@ -147,8 +147,8 @@ def __init__(
         self, p_elecs, p_ions, structures: Sequence[Structure], p_elecs_in_cartesian=True, p_ions_in_cartesian=False
     ):
         """
-        p_elecs: np.array of electronic contribution to the polarization with shape [N, 3]
-        p_ions: np.array of ionic contribution to the polarization with shape [N, 3]
+        p_elecs (np.ndarray): electronic contribution to the polarization with shape [N, 3]
+        p_ions (np.ndarray): ionic contribution to the polarization with shape [N, 3]
         p_elecs_in_cartesian: whether p_elecs is along Cartesian directions (rather than lattice directions).
             Default is True because that is the convention for VASP.
         p_ions_in_cartesian: whether p_ions is along Cartesian directions (rather than lattice directions).
@@ -158,13 +158,14 @@ def __init__(
         if len(p_elecs) != len(p_ions) or len(p_elecs) != len(structures):
             raise ValueError("The number of electronic polarization and ionic polarization values must be equal.")
         if p_elecs_in_cartesian:
-            p_elecs = np.array(
-                [struct.lattice.get_vector_along_lattice_directions(p_elecs[i]) for i, struct in enumerate(structures)]
-            )
+            p_elecs = [
+                struct.lattice.get_vector_along_lattice_directions(p_elecs[idx])
+                for idx, struct in enumerate(structures)
+            ]
         if p_ions_in_cartesian:
-            p_ions = np.array(
-                [struct.lattice.get_vector_along_lattice_directions(p_ions[i]) for i, struct in enumerate(structures)]
-            )
+            p_ions = [
+                struct.lattice.get_vector_along_lattice_directions(p_ions[idx]) for idx, struct in enumerate(structures)
+            ]
         self.p_elecs = np.array(p_elecs)
         self.p_ions = np.array(p_ions)
         self.structures = structures
@@ -392,9 +393,9 @@ def max_spline_jumps(self, convert_to_muC_per_cm2=True, all_in_polar=True):
         )
         sps = self.same_branch_splines(convert_to_muC_per_cm2=convert_to_muC_per_cm2, all_in_polar=all_in_polar)
         max_jumps = [None, None, None]
-        for i, sp in enumerate(sps):
+        for idx, sp in enumerate(sps):
             if sp is not None:
-                max_jumps[i] = max(tot[:, i].ravel() - sp(range(len(tot[:, i].ravel()))))
+                max_jumps[idx] = max(tot[:, idx].ravel() - sp(range(len(tot[:, idx].ravel()))))
         return max_jumps
 
     def smoothness(self, convert_to_muC_per_cm2=True, all_in_polar=True):

src/pymatgen/analysis/hhi.py

@@ -63,8 +63,7 @@ def get_hhi(self, comp_or_form):
             if not isinstance(comp_or_form, Composition):
                 comp_or_form = Composition(comp_or_form)
 
-            hhi_p = 0
-            hhi_r = 0
+            hhi_p = hhi_r = 0
 
             for e in comp_or_form.elements:
                 percent = comp_or_form.get_wt_fraction(e)

src/pymatgen/analysis/local_env.py

@@ -1770,27 +1770,27 @@ def get_nn_info(self, structure: Structure, n: int):
         except Exception:
             eln = site.species_string
 
-        reldists_neighs = []
+        rel_dists_neighs = []
         for nn in neighs_dists:
             neigh = nn
             dist = nn.nn_distance
             try:
                 el2 = neigh.specie.element
             except Exception:
                 el2 = neigh.species_string
-            reldists_neighs.append([dist / get_okeeffe_distance_prediction(eln, el2), neigh])
+            rel_dists_neighs.append([dist / get_okeeffe_distance_prediction(eln, el2), neigh])
 
         siw = []
-        min_reldist = min(reldist for reldist, neigh in reldists_neighs)
-        for reldist, s in reldists_neighs:
-            if reldist < (1 + self.tol) * min_reldist:
-                w = min_reldist / reldist
+        min_rel_dist = min(reldist for reldist, neigh in rel_dists_neighs)
+        for rel_dist, site in rel_dists_neighs:
+            if rel_dist < (1 + self.tol) * min_rel_dist:
+                w = min_rel_dist / rel_dist
                 siw.append(
                     {
-                        "site": s,
-                        "image": self._get_image(structure, s),
+                        "site": site,
+                        "image": self._get_image(structure, site),
                         "weight": w,
-                        "site_index": self._get_original_site(structure, s),
+                        "site_index": self._get_original_site(structure, site),
                     }
                 )
 
@@ -2967,8 +2967,7 @@ def get_order_parameters(
             twothird = 2 / 3.0
             for j in range(n_neighbors):  # Neighbor j is put to the North pole.
                 zaxis = rij_norm[j]
-                kc = 0
-                idx = 0
+                kc = idx = 0
                 for k in range(n_neighbors):  # From neighbor k, we construct
                     if j != k:  # the prime meridian.
                         for idx in range(len(self._types)):

src/pymatgen/analysis/magnetism/heisenberg.py

@@ -394,10 +394,7 @@ def get_low_energy_orderings(self):
         fm_struct, afm_struct = None, None
         mag_min = np.inf
         mag_max = 0.001
-        fm_e = 0
-        afm_e = 0
-        fm_e_min = 0
-        afm_e_min = 0
+        fm_e = afm_e = fm_e_min = afm_e_min = 0
 
         # epas = [e / len(s) for (e, s) in zip(self.energies, self.ordered_structures)]
 
@@ -589,8 +586,7 @@ def _get_j_exc(self, i, j, dist):
             float: Exchange parameter J_exc in meV
         """
         # Get unique site identifiers
-        i_index = 0
-        j_index = 0
+        i_index = j_index = 0
         for k, v in self.unique_site_ids.items():
             if i in k:
                 i_index = v

src/pymatgen/analysis/phase_diagram.py

@@ -1673,7 +1673,7 @@ def as_dict(self) -> dict[str, Any]:
         to a dictionary.
 
         NOTE unlike PhaseDiagram the computation involved in constructing the
-        PatchedPhaseDiagram is not saved on serialisation. This is done because
+        PatchedPhaseDiagram is not saved on serialization. This is done because
         hierarchically calling the `PhaseDiagram.as_dict()` method would break the
         link in memory between entries in overlapping patches leading to a
         ballooning of the amount of memory used.
@@ -1694,10 +1694,10 @@ def as_dict(self) -> dict[str, Any]:
 
     @classmethod
     def from_dict(cls, dct: dict) -> Self:
-        """Reconstruct PatchedPhaseDiagram from dictionary serialisation.
+        """Reconstruct PatchedPhaseDiagram from dictionary serialization.
 
         NOTE unlike PhaseDiagram the computation involved in constructing the
-        PatchedPhaseDiagram is not saved on serialisation. This is done because
+        PatchedPhaseDiagram is not saved on serialization. This is done because
         hierarchically calling the `PhaseDiagram.as_dict()` method would break the
         link in memory between entries in overlapping patches leading to a
         ballooning of the amount of memory used.
@@ -1725,8 +1725,8 @@ def remove_redundant_spaces(spaces, keep_all_spaces=False):
         sorted_spaces = sorted(spaces, key=len, reverse=True)
 
         result = []
-        for i, space_i in enumerate(sorted_spaces):
-            if not any(space_i.issubset(larger_space) for larger_space in sorted_spaces[:i]):
+        for idx, space_i in enumerate(sorted_spaces):
+            if not any(space_i.issubset(larger_space) for larger_space in sorted_spaces[:idx]):
                 result.append(space_i)
 
         return result
@@ -2408,8 +2408,7 @@ class (pymatgen.analysis.chempot_diagram).
 
         for entry, lines in chempot_ranges.items():
             comp = entry.composition
-            center_x = 0
-            center_y = 0
+            center_x = center_y = 0
             coords = []
             contain_zero = any(comp.get_atomic_fraction(el) == 0 for el in elements)
             is_boundary = (not contain_zero) and sum(comp.get_atomic_fraction(el) for el in elements) == 1

src/pymatgen/analysis/piezo_sensitivity.py

@@ -360,8 +360,7 @@ def get_unstable_FCM(self, max_force=1):
         n_sites = len(struct)
         D = (1 / max_force) * 2 * (np.ones([n_sites * 3, n_sites * 3]))
         for op in operations:
-            same = 0
-            transpose = 0
+            same = transpose = 0
             if op[0] == op[1] and op[0] == op[2] and op[0] == op[3]:
                 same = 1
             if op[0] == op[3] and op[1] == op[2]:
@@ -413,8 +412,7 @@ def get_symmetrized_FCM(self, unsymmetrized_fcm, max_force=1):
         """
         operations = self.FCM_operations
         for op in operations:
-            same = 0
-            transpose = 0
+            same = transpose = 0
             if op[0] == op[1] and op[0] == operations[2] and op[0] == op[3]:
                 same = 1
             if op[0] == op[3] and op[1] == op[2]:
@@ -423,10 +421,10 @@ def get_symmetrized_FCM(self, unsymmetrized_fcm, max_force=1):
                 unsymmetrized_fcm[3 * op[0] : 3 * op[0] + 3, 3 * op[1] : 3 * op[1] + 3] = np.zeros([3, 3])
 
                 for symop in op[4]:
-                    tempfcm = unsymmetrized_fcm[3 * op[2] : 3 * op[2] + 3, 3 * op[3] : 3 * op[3] + 3]
-                    tempfcm = symop.transform_tensor(tempfcm)
+                    temp_fcm = unsymmetrized_fcm[3 * op[2] : 3 * op[2] + 3, 3 * op[3] : 3 * op[3] + 3]
+                    temp_fcm = symop.transform_tensor(temp_fcm)
 
-                    unsymmetrized_fcm[3 * op[0] : 3 * op[0] + 3, 3 * op[1] : 3 * op[1] + 3] += tempfcm
+                    unsymmetrized_fcm[3 * op[0] : 3 * op[0] + 3, 3 * op[1] : 3 * op[1] + 3] += temp_fcm
 
                 if len(op[4]) != 0:
                     unsymmetrized_fcm[3 * op[0] : 3 * op[0] + 3, 3 * op[1] : 3 * op[1] + 3] /= len(op[4])
@@ -468,8 +466,7 @@ def get_stable_FCM(self, fcm, fcmasum=10):
         Returns:
             3Nx3N numpy array representing the force constant matrix
         """
-        check = 0
-        count = 0
+        check = count = 0
         while check == 0:
             # if re-symmetrizing brings back unstable modes 20 times, the method breaks
             if count > 20:
@@ -535,8 +532,7 @@ def get_asum_FCM(self, fcm: np.ndarray, numiter: int = 15):
 
             total /= n_sites
             for op in operations:
-                same = 0
-                transpose = 0
+                same = transpose = 0
                 if op[0] == op[1] and op[0] == op[2] and op[0] == op[3]:
                     same = 1
                 if op[0] == op[3] and op[1] == op[2]:

src/pymatgen/analysis/quasirrho.py

@@ -226,9 +226,7 @@ def _get_quasirrho_thermo(
             er = 3 * ideal_gas_const * self.temp / 2
 
         # Vibrational component of Entropy and Energy
-        ev = 0
-        sv_quasiRRHO = 0
-        sv = 0
+        ev = sv_quasiRRHO = sv = 0
 
         for vt in vib_temps:
             ev += vt * (1 / 2 + 1 / (np.exp(vt / self.temp) - 1))

src/pymatgen/analysis/solar/slme.py

@@ -64,7 +64,7 @@ def to_matrix(xx, yy, zz, xy, yz, xz):
         xz (float): xz component of the matrix.
 
     Returns:
-        np.array: The matrix, as a 3x3 numpy array.
+        np.ndarray: The matrix, as a 3x3 numpy array.
     """
     return np.array([[xx, xy, xz], [xy, yy, yz], [xz, yz, zz]])
 
@@ -79,7 +79,7 @@ def parse_dielectric_data(data):
             a list of ``[xx, yy, zz, xy , xz, yz ]`` dielectric tensor elements.
 
     Returns:
-        np.array: a Nx3 numpy array. Each row contains the eigenvalues
+        np.ndarray: a Nx3 numpy array. Each row contains the eigenvalues
             for the corresponding row in `data`.
     """
     return np.array([np.linalg.eig(to_matrix(*eps))[0] for eps in data])
@@ -98,7 +98,7 @@ def absorption_coefficient(dielectric):
             - element 2: imaginary dielectric tensors, in ``[xx, yy, zz, xy, xz, yz]`` format.
 
     Returns:
-        np.array: absorption coefficient using eV as frequency units (cm^-1).
+        np.ndarray: absorption coefficient using eV as frequency units (cm^-1).
     """
     energies_in_eV = np.array(dielectric[0])
     real_dielectric = parse_dielectric_data(dielectric[1])

src/pymatgen/analysis/structure_analyzer.py

@@ -457,9 +457,7 @@ def parse_oxide(self) -> tuple[str, int]:
                 return "hydroxide", int(len(np.where(dist_matrix < relative_cutoff * 0.93)[0]) / 2)
         dist_matrix = lattice.get_all_distances(o_sites_frac_coords, o_sites_frac_coords)
         np.fill_diagonal(dist_matrix, 1000)
-        is_superoxide = False
-        is_peroxide = False
-        is_ozonide = False
+        is_superoxide = is_peroxide = is_ozonide = False
         bond_atoms = []
         if np.any(dist_matrix < relative_cutoff * 1.35):
             bond_atoms = np.where(dist_matrix < relative_cutoff * 1.35)[0]

src/pymatgen/analysis/structure_prediction/volume_predictor.py

@@ -82,8 +82,7 @@ def predict(self, structure: Structure, ref_structure):
                 ):
                     raise ValueError("Not all the ionic radii are available!")
 
-                numerator = 0
-                denominator = 0
+                numerator = denominator = 0
                 # Here, the 1/3 factor on the composition accounts for atomic
                 # packing. We want the number per unit length.
                 for k, v in comp.items():
@@ -102,8 +101,7 @@ def predict(self, structure: Structure, ref_structure):
             ref_comp = ref_structure.composition
             # Here, the 1/3 factor on the composition accounts for atomic
             # packing. We want the number per unit length.
-            numerator = 0
-            denominator = 0
+            numerator = denominator = 0
             for k, v in comp.items():
                 numerator += k.atomic_radius * v ** (1 / 3)
             for k, v in ref_comp.items():