ruff fix FURB142: set.add() in a for loop and a few ruff DOC502

Author: janosh

pyproject.toml

@@ -174,6 +174,7 @@ repair-wheel-command = "delocate-wheel --require-archs {delocate_archs} -w {dest
 [tool.ruff]
 target-version = "py39"
 line-length = 120
+output-format = "concise"
 
 [tool.ruff.lint]
 select = ["ALL"]

src/pymatgen/core/lattice.py

@@ -1803,17 +1803,17 @@ def get_points_in_spheres(
 
         # Temporarily hold the fractional coordinates
         image_offsets = lattice.get_fractional_coords(all_coords)
-        all_fcoords = []
+        all_frac_coords = []
 
         # Only wrap periodic boundary
         for kk in range(3):
             if _pbc[kk]:
-                all_fcoords.append(np.mod(image_offsets[:, kk : kk + 1], 1))
+                all_frac_coords.append(np.mod(image_offsets[:, kk : kk + 1], 1))
             else:
-                all_fcoords.append(image_offsets[:, kk : kk + 1])
-        all_fcoords = np.concatenate(all_fcoords, axis=1)
-        image_offsets = image_offsets - all_fcoords
-        coords_in_cell = np.dot(all_fcoords, matrix)
+                all_frac_coords.append(image_offsets[:, kk : kk + 1])
+        all_frac_coords = np.concatenate(all_frac_coords, axis=1)
+        image_offsets = image_offsets - all_frac_coords
+        coords_in_cell = np.dot(all_frac_coords, matrix)
 
         # Filter out those beyond max range
         valid_coords = []

src/pymatgen/core/structure.py

@@ -2159,8 +2159,8 @@ def get_all_neighbors_old(
         lattice = self._lattice
         matrix = lattice.matrix
         neighbors: list[list] = [[] for _ in range(len(self))]
-        all_fcoords = np.mod(self.frac_coords, 1)
-        coords_in_cell = np.dot(all_fcoords, matrix)
+        all_frac_coords = np.mod(self.frac_coords, 1)
+        coords_in_cell = np.dot(all_frac_coords, matrix)
         site_coords = self.cart_coords
 
         indices = np.arange(len(self))
@@ -2519,14 +2519,14 @@ def site_label(site):
         # Group sites by species string
         sites = sorted(self._sites, key=site_label)
 
-        grouped_sites = [list(a[1]) for a in itertools.groupby(sites, key=site_label)]
+        grouped_sites = [list(grp) for _, grp in itertools.groupby(sites, key=site_label)]
         grouped_frac_coords = [np.array([s.frac_coords for s in g]) for g in grouped_sites]
 
         # min_vecs are approximate periodicities of the cell. The exact
         # periodicities from the supercell matrices are checked against these
         # first
-        min_fcoords = min(grouped_frac_coords, key=len)
-        min_vecs = min_fcoords - min_fcoords[0]
+        min_frac_coords = min(grouped_frac_coords, key=len)
+        min_vecs = min_frac_coords - min_frac_coords[0]
 
         # Fractional tolerance in the supercell
         super_ftol = np.divide(tolerance, self.lattice.abc)
@@ -2636,14 +2636,14 @@ def factors(n: int):
 
                     # Add the new sites, averaging positions
                     added = np.zeros(len(gsites))
-                    new_fcoords = all_frac % 1
+                    new_frac_coords = all_frac % 1
                     for grp_idx, group in enumerate(groups):
                         if not added[grp_idx]:
                             added[group] = True
                             inds = np.where(group)[0]
-                            coords = new_fcoords[inds[0]]
+                            coords = new_frac_coords[inds[0]]
                             for inner_idx, ind in enumerate(inds[1:]):
-                                offset = new_fcoords[ind] - coords
+                                offset = new_frac_coords[ind] - coords
                                 coords += (offset - np.round(offset)) / (inner_idx + 2)
                             new_sp.append(gsites[inds[0]].species)
                             for k in gsites[inds[0]].properties:

src/pymatgen/core/surface.py

@@ -828,10 +828,10 @@ def get_slab_regions(
     # If slab is noncontiguous
     if frac_coords:
         # Locate the lowest site within the upper Slab
-        last_fcoords = []
+        last_frac_coords = []
         last_indices = []
         while frac_coords:
-            last_fcoords = copy.copy(frac_coords)
+            last_frac_coords = copy.copy(frac_coords)
             last_indices = copy.copy(indices)
 
             site = slab[indices[frac_coords.index(min(frac_coords))]]
@@ -850,7 +850,7 @@ def get_slab_regions(
         for site in slab:
             if all(nn.index not in all_indices for nn in slab.get_neighbors(site, blength)):
                 upper_fcoords.append(site.frac_coords[2])
-        coords: list = copy.copy(frac_coords) if frac_coords else copy.copy(last_fcoords)
+        coords: list = copy.copy(frac_coords) if frac_coords else copy.copy(last_frac_coords)
         min_top = slab[last_indices[coords.index(min(coords))]].frac_coords[2]
         return [(0, max(upper_fcoords)), (min_top, 1)]
 

src/pymatgen/core/trajectory.py

@@ -699,10 +699,11 @@ def _check_site_props(self, site_props: SitePropsType | None) -> None:
         n_sites = len(self.coords[0])
         for dct in site_props:
             for key, val in dct.items():
-                assert len(val) == n_sites, (
-                    f"Size of site property {key} {len(val)}) does not equal the "
-                    f"number of sites in the structure {n_sites}."
-                )
+                if len(val) != n_sites:
+                    raise ValueError(
+                        f"Size of site property {key} {len(val)}) does not equal the "
+                        f"number of sites in the structure {n_sites}."
+                    )
 
     def _check_frame_props(self, frame_props: list[dict] | None) -> None:
         """Check data shape of site properties."""

src/pymatgen/io/multiwfn.py

@@ -448,8 +448,7 @@ def sort_cps_by_distance(
         # Add all unique atoms involved in this ring
         atom_inds = set()
         for bond_name in bond_names:
-            for atom_ind in bond_cps[bond_name]["atom_inds"]:
-                atom_inds.add(atom_ind)
+            atom_inds.update(bond_cps[bond_name]["atom_inds"])
 
         modified_organized_cps["ring"][cp_name]["bond_names"] = bond_names
         modified_organized_cps["ring"][cp_name]["atom_inds"] = list(atom_inds)
@@ -477,10 +476,8 @@ def sort_cps_by_distance(
         bond_names_cage = set()
         atom_inds = set()
         for ring_name in ring_names:
-            for bond_name in ring_cps[ring_name]["bond_names"]:
-                bond_names_cage.add(bond_name)  # type: ignore[attr-defined]
-            for atom_ind in ring_cps[ring_name]["atom_inds"]:
-                atom_inds.add(atom_ind)  # type: ignore[attr-defined]
+            bond_names_cage.update(ring_cps[ring_name]["bond_names"])  # type: ignore[attr-defined]
+            atom_inds.update(ring_cps[ring_name]["atom_inds"])  # type: ignore[attr-defined]
 
         modified_organized_cps["cage"][cp_name]["ring_names"] = ring_names
         modified_organized_cps["cage"][cp_name]["bond_names"] = list(bond_names_cage)

src/pymatgen/optimization/neighbors.pyx

@@ -94,7 +94,7 @@ def find_points_in_spheres(
         double [:, ::1] frac_coords =  <double[:n_center, :3]> safe_malloc(
             n_center * 3 * sizeof(double)
         )
-        double[:, ::1] all_fcoords = <double[:n_total, :3]> safe_malloc(
+        double[:, ::1] all_frac_coords = <double[:n_total, :3]> safe_malloc(
             n_total * 3 * sizeof(double)
         )
         double[:, ::1] coords_in_cell = <double[:n_total, :3]> safe_malloc(
@@ -149,10 +149,10 @@ def find_points_in_spheres(
         for j in range(3):
             if pbc[j]:
                 # only wrap atoms when this dimension is PBC
-                all_fcoords[i, j] = offset_correction[i, j] % 1
-                offset_correction[i, j] = offset_correction[i, j] - all_fcoords[i, j]
+                all_frac_coords[i, j] = offset_correction[i, j] % 1
+                offset_correction[i, j] = offset_correction[i, j] - all_frac_coords[i, j]
             else:
-                all_fcoords[i, j] = offset_correction[i, j]
+                all_frac_coords[i, j] = offset_correction[i, j]
                 offset_correction[i, j] = 0
 
     # compute the reciprocal lattice in place
@@ -165,7 +165,7 @@ def find_points_in_spheres(
 
     for i in range(3):
         nlattice *= (max_bounds[i] - min_bounds[i])
-    matmul(all_fcoords, lattice, coords_in_cell)
+    matmul(all_frac_coords, lattice, coords_in_cell)
 
     # Get translated images, coordinates and indices
     for i in range(min_bounds[0], max_bounds[0]):
@@ -229,7 +229,7 @@ def find_points_in_spheres(
     # if no valid neighbors were found return empty
     if count == 0:
         free(&frac_coords[0, 0])
-        free(&all_fcoords[0, 0])
+        free(&all_frac_coords[0, 0])
         free(&coords_in_cell[0, 0])
         free(&offset_correction[0, 0])
         free(&center_indices1[0])
@@ -379,7 +379,7 @@ def find_points_in_spheres(
 
     free(&offset_correction[0, 0])
     free(&frac_coords[0, 0])
-    free(&all_fcoords[0, 0])
+    free(&all_frac_coords[0, 0])
     free(&coords_in_cell[0, 0])
     free(&center_indices1[0])
     free(&center_indices3[0, 0])

src/pymatgen/symmetry/groups.py

@@ -178,6 +178,7 @@ def from_space_group(cls, sg_symbol: str) -> PointGroup:
 
         Raises:
             AssertionError if a valid crystal class cannot be created
+
         Returns:
             crystal class in Hermann-Mauguin notation.
         """
@@ -202,18 +203,19 @@ def from_space_group(cls, sg_symbol: str) -> PointGroup:
             if symbol in [spg["hermann_mauguin"], spg["universal_h_m"], spg["hermann_mauguin_u"]]:
                 symbol = spg["short_h_m"]
 
-        assert symbol[0].isupper(), f"Invalid sg_symbol {sg_symbol}"
-        assert not symbol[1:].isupper(), f"Invalid sg_symbol {sg_symbol}"
+        if not symbol[0].isupper():
+            raise ValueError(f"Invalid {sg_symbol=}")
+        if symbol[1:].isupper():
+            raise ValueError(f"Invalid {sg_symbol=}")
 
         symbol = symbol[1:]  # Remove centering
         symbol = symbol.translate(str.maketrans("abcden", "mmmmmm"))  # Remove translation from glide planes
         symbol = re.sub(r"_.", "", symbol)  # Remove translation from screw axes
         symbol = abbrev_map.get(symbol, symbol)
         symbol = non_standard_map.get(symbol, symbol)
 
-        assert (
-            symbol in SYMM_DATA["point_group_encoding"]
-        ), f"Could not create a valid crystal class ({symbol}) from sg_symbol {sg_symbol}"
+        if symbol not in SYMM_DATA["point_group_encoding"]:
+            raise ValueError(f"Could not create a valid crystal class ({symbol}) from {sg_symbol=}")
         return cls(symbol)
 
 

src/pymatgen/util/testing/aims.py

@@ -100,7 +100,7 @@ def comp_system(
         user_kpt_settings (dict[str, Any] | None): settings for k-point density in FHI-aims
 
     Raises:
-        AssertionError: If the input files are not the same
+        ValueError: If the input files are not the same
     """
     if user_kpt_settings is None:
         user_kpt_settings = {}
@@ -130,7 +130,7 @@ def compare_single_files(ref_file: str | Path, test_file: str | Path) -> None:
         test_file (str | Path): The file to compare against the reference
 
     Raises:
-        AssertionError: If the files are not the same
+        ValueError: If the files are not the same
     """
     with open(test_file) as tf:
         test_lines = tf.readlines()[5:]
@@ -141,7 +141,8 @@ def compare_single_files(ref_file: str | Path, test_file: str | Path) -> None:
     for test_line, ref_line in zip(test_lines, ref_lines):
         if "species_dir" in ref_line:
             continue
-        assert test_line.strip() == ref_line.strip()
+        if test_line.strip() != ref_line.strip():
+            raise ValueError(f"{test_line=} != {ref_line=}")
 
 
 Si = Structure(

src/pymatgen/vis/structure_vtk.py

@@ -1033,10 +1033,10 @@ def apply_tags(self):
             if cell_index == (0, 0, 0):
                 coords = site.coords
             else:
-                fcoords = site.frac_coords + np.array(cell_index)
+                frac_coords = site.frac_coords + np.array(cell_index)
                 site_image = PeriodicSite(
                     site.species,
-                    fcoords,
+                    frac_coords,
                     self.current_structure.lattice,
                     to_unit_cell=False,
                     coords_are_cartesian=False,
@@ -1097,20 +1097,20 @@ def display_warning(self, warning):
             warning (str): Warning.
         """
         self.warning_txt_mapper = vtk.vtkTextMapper()
-        tprops = self.warning_txt_mapper.GetTextProperty()
-        tprops.SetFontSize(14)
-        tprops.SetFontFamilyToTimes()
-        tprops.SetColor(1, 0, 0)
-        tprops.BoldOn()
-        tprops.SetJustificationToRight()
+        text_props = self.warning_txt_mapper.GetTextProperty()
+        text_props.SetFontSize(14)
+        text_props.SetFontFamilyToTimes()
+        text_props.SetColor(1, 0, 0)
+        text_props.BoldOn()
+        text_props.SetJustificationToRight()
         self.warning_txt = f"WARNING : {warning}"
         self.warning_txt_actor = vtk.vtkActor2D()
         self.warning_txt_actor.VisibilityOn()
         self.warning_txt_actor.SetMapper(self.warning_txt_mapper)
         self.ren.AddActor(self.warning_txt_actor)
         self.warning_txt_mapper.SetInput(self.warning_txt)
-        winsize = self.ren_win.GetSize()
-        self.warning_txt_actor.SetPosition(winsize[0] - 10, 10)
+        win_size = self.ren_win.GetSize()
+        self.warning_txt_actor.SetPosition(win_size[0] - 10, 10)
         self.warning_txt_actor.VisibilityOn()
 
     def erase_warning(self):
@@ -1135,8 +1135,8 @@ def display_info(self, info):
         self.info_txt_actor.SetMapper(self.info_txt_mapper)
         self.ren.AddActor(self.info_txt_actor)
         self.info_txt_mapper.SetInput(self.info_txt)
-        winsize = self.ren_win.GetSize()
-        self.info_txt_actor.SetPosition(10, winsize[1] - 10)
+        win_size = self.ren_win.GetSize()
+        self.info_txt_actor.SetPosition(10, win_size[1] - 10)
         self.info_txt_actor.VisibilityOn()
 
     def erase_info(self):

tests/core/test_lattice.py

@@ -390,7 +390,7 @@ def test_get_points_in_sphere(self):
         assert types == {np.ndarray}, f"Expected only np.ndarray, got {types}"
 
     def test_get_all_distances(self):
-        fcoords = np.array(
+        frac_coords = np.array(
             [
                 [0.3, 0.3, 0.5],
                 [0.1, 0.1, 0.3],
@@ -409,10 +409,10 @@ def test_get_all_distances(self):
                 [3.245, 4.453, 1.788, 3.852, 0.000],
             ]
         )
-        output = lattice.get_all_distances(fcoords, fcoords)
+        output = lattice.get_all_distances(frac_coords, frac_coords)
         assert_allclose(output, expected, 3)
         # test just one input point
-        output2 = lattice.get_all_distances(fcoords[0], fcoords)
+        output2 = lattice.get_all_distances(frac_coords[0], frac_coords)
         assert_allclose(output2, [expected[0]], 2)
         # test distance when initial points are not in unit cell
         f1 = [0, 0, 17]
@@ -429,7 +429,7 @@ def test_get_all_distances(self):
                 [3.519, 1.131, 2.251, 0.000, 4.235],
             ]
         )
-        output3 = lattice_pbc.get_all_distances(fcoords[:-1], fcoords)
+        output3 = lattice_pbc.get_all_distances(frac_coords[:-1], frac_coords)
         assert_allclose(output3, expected_pbc, 3)
 
     def test_monoclinic(self):
@@ -481,20 +481,20 @@ def test_lll_basis(self):
         l2 = Lattice([a + b, b + c, c])
 
         cart_coords = np.array([[1, 1, 2], [2, 2, 1.5]])
-        l1_fcoords = l1.get_fractional_coords(cart_coords)
-        l2_fcoords = l2.get_fractional_coords(cart_coords)
+        l1_frac_coords = l1.get_fractional_coords(cart_coords)
+        l2_frac_coords = l2.get_fractional_coords(cart_coords)
 
         assert_allclose(l1.matrix, l2.lll_matrix)
         assert_allclose(np.dot(l2.lll_mapping, l2.matrix), l1.matrix)
 
-        assert_allclose(np.dot(l2_fcoords, l2.matrix), np.dot(l1_fcoords, l1.matrix))
+        assert_allclose(np.dot(l2_frac_coords, l2.matrix), np.dot(l1_frac_coords, l1.matrix))
 
-        lll_fcoords = l2.get_lll_frac_coords(l2_fcoords)
+        lll_frac_coords = l2.get_lll_frac_coords(l2_frac_coords)
 
-        assert_allclose(lll_fcoords, l1_fcoords)
-        assert_allclose(l1.get_cartesian_coords(lll_fcoords), np.dot(lll_fcoords, l2.lll_matrix))
+        assert_allclose(lll_frac_coords, l1_frac_coords)
+        assert_allclose(l1.get_cartesian_coords(lll_frac_coords), np.dot(lll_frac_coords, l2.lll_matrix))
 
-        assert_allclose(l2.get_frac_coords_from_lll(lll_fcoords), l2_fcoords)
+        assert_allclose(l2.get_frac_coords_from_lll(lll_frac_coords), l2_frac_coords)
 
     def test_get_miller_index_from_sites(self):
         # test on a cubic system