Revert mp-api<0.34.0 pin (#3165)

* convert to f-string

* unpin mp-api<0.34.0 added in #3056 to fix CI

Author: janosh

pymatgen/analysis/interface_reactions.py

@@ -585,8 +585,7 @@ def labels(self):
                3: 'x= 1 energy = 0 O2 -> O2'}.
         """
         return {
-            j: "x= " + str(round(x, 4)) + " energy in eV/atom = " + str(round(energy, 4)) + " " + str(reaction)
-            for j, x, energy, reaction, _ in self.get_kinks()
+            j: f"x= {x:.4} energy in eV/atom = {energy:.4} {reaction}" for j, x, energy, reaction, _ in self.get_kinks()
         }
 
     @property
@@ -598,7 +597,7 @@ def minimum(self):
         Returns:
             Tuple (x_min, E_min).
         """
-        return min(((x, energy) for _, x, energy, _, _ in self.get_kinks()), key=lambda i: i[1])
+        return min(((x, energy) for _, x, energy, _, _ in self.get_kinks()), key=lambda tup: tup[1])
 
     @property
     def products(self):

pymatgen/analysis/magnetism/heisenberg.py

@@ -253,8 +253,8 @@ def _get_exchange_df(self):
         # Get labels of unique NN interactions
         for k0, v0 in nn_interactions.items():
             for idx, j in v0.items():  # i and j indices
-                c = str(idx) + "-" + str(j) + "-" + str(k0)
-                c_rev = str(j) + "-" + str(idx) + "-" + str(k0)
+                c = f"{idx}-{j}-{k0}"
+                c_rev = f"{j}-{idx}-{k0}"
                 if c not in columns and c_rev not in columns:
                     columns.append(c)
 
@@ -311,8 +311,8 @@ def _get_exchange_df(self):
                             order = "-nnn"
                         elif abs(dist - dists["nnnn"]) <= tol:
                             order = "-nnnn"
-                        j_ij = str(i_index) + "-" + str(j_index) + order
-                        j_ji = str(j_index) + "-" + str(i_index) + order
+                        j_ij = f"{i_index}-{j_index}{order}"
+                        j_ji = f"{j_index}-{i_index}{order}"
 
                         if j_ij in ex_mat.columns:
                             ex_row.loc[sgraph_index, j_ij] -= s_i * s_j
@@ -611,8 +611,8 @@ def _get_j_exc(self, i, j, dist):
         elif abs(dist - self.dists["nnnn"]) <= self.tol:
             order = "-nnnn"
 
-        j_ij = str(i_index) + "-" + str(j_index) + order
-        j_ji = str(j_index) + "-" + str(i_index) + order
+        j_ij = f"{i_index}-{j_index}{order}"
+        j_ji = f"{j_index}-{i_index}{order}"
 
         if j_ij in self.ex_params:
             j_exc = self.ex_params[j_ij]
@@ -631,7 +631,7 @@ def get_heisenberg_model(self):
         """Save results of mapping to a HeisenbergModel object.
 
         Returns:
-            hmodel (HeisenbergModel): MSONable object.
+            HeisenbergModel: MSONable object.
         """
         # Original formula unit with nonmagnetic ions
         hm_formula = str(self.ordered_structures_[0].composition.reduced_formula)
@@ -981,8 +981,8 @@ def _get_j_exc(self, i, j, dist):
         elif abs(dist - self.dists["nnnn"]) <= self.tol:
             order = "-nnnn"
 
-        j_ij = str(i_index) + "-" + str(j_index) + order
-        j_ji = str(j_index) + "-" + str(i_index) + order
+        j_ij = f"{i_index}-{j_index}{order}"
+        j_ji = f"{j_index}-{i_index}{order}"
 
         if j_ij in self.ex_params:
             j_exc = self.ex_params[j_ij]

pymatgen/analysis/surface_analysis.py

@@ -216,7 +216,7 @@ def surface_energy(self, ucell_entry, ref_entries=None):
         # from each element with an existing ref_entry.
         bulk_energy, gbulk_eqn = 0, 0
         for el, ref in ref_entries_dict.items():
-            N, delu = self.composition.as_dict()[el], Symbol("delu_" + str(el))
+            N, delu = self.composition.as_dict()[el], Symbol(f"delu_{el}")
             if el in ucell_comp.as_dict():
                 gbulk_eqn += ucell_reduced_comp[el] * (delu + ref.energy_per_atom)
             bulk_energy += N * (Symbol("delu_" + el) + ref.energy_per_atom)

pymatgen/analysis/wulff.py

@@ -44,19 +44,13 @@
 
 def hkl_tuple_to_str(hkl):
     """
-    Prepare for display on plots
-    "(hkl)" for surfaces
-    Agrs:
+    Prepare for display on plots "(hkl)" for surfaces
+
+    Args:
         hkl: in the form of [h, k, l] or (h, k, l).
     """
-    str_format = "($"
-    for x in hkl:
-        if x < 0:
-            str_format += "\\overline{" + str(-x) + "}"
-        else:
-            str_format += str(x)
-    str_format += "$)"
-    return str_format
+    out = "".join(f"\\overline{{{-x}}}" if x < 0 else str(x) for x in hkl)
+    return f"(${out}$)"
 
 
 def get_tri_area(pts):
@@ -67,7 +61,7 @@ def get_tri_area(pts):
     Args:
         pts: [a, b, c] three points
     """
-    a, b, c = pts[0], pts[1], pts[2]
+    a, b, c = pts
     v1 = np.array(b) - np.array(a)
     v2 = np.array(c) - np.array(a)
     return abs(np.linalg.norm(np.cross(v1, v2)) / 2)
@@ -218,13 +212,13 @@ def __init__(self, lattice: Lattice, miller_list, e_surf_list, symprec=1e-5):
 
         miller_area = []
         for m, in_mill_fig in enumerate(self.input_miller_fig):
-            miller_area.append(in_mill_fig + " : " + str(round(self.color_area[m], 4)))
+            miller_area.append(f"{in_mill_fig} : {round(self.color_area[m], 4)}")
         self.miller_area = miller_area
 
     def _get_all_miller_e(self):
         """
-        From self: get miller_list(unique_miller), e_surf_list and symmetry operations(symmops)
-        according to lattice apply symmops to get all the miller index, then get normal, get
+        From self: get miller_list(unique_miller), e_surf_list and symmetry operations(symm_ops)
+        according to lattice apply symm_ops to get all the miller index, then get normal, get
         all the facets functions for Wulff shape calculation: |normal| = 1, e_surf is plane's
         distance to (0, 0, 0), normal[0]x + normal[1]y + normal[2]z = e_surf.
 
@@ -422,7 +416,13 @@ def get_plot(
         from mpl_toolkits.mplot3d import Axes3D, art3d
 
         colors = self._get_colors(color_set, alpha, off_color, custom_colors=custom_colors or {})
-        color_list, color_proxy, color_proxy_on_wulff, miller_on_wulff, e_surf_on_wulff = colors
+        (
+            color_list,
+            color_proxy,
+            color_proxy_on_wulff,
+            miller_on_wulff,
+            e_surf_on_wulff,
+        ) = colors
 
         if not direction:
             # If direction is not specified, use the miller indices of

pymatgen/command_line/gulp_caller.py

@@ -445,7 +445,7 @@ def buckingham_potential(structure, val_dict=None):
             # Try lewis library next if element is not in bush
             # use_lewis = True
             if el != "O":  # For metals the key is "Metal_OxiState+"
-                k = el + "_" + str(int(val_dict[key])) + "+"
+                k = f"{el}_{int(val_dict[key])}+"
                 if k not in bpl.species_dict:
                     # use_lewis = False
                     raise GulpError(f"Element {k} not in library")
@@ -493,7 +493,7 @@ def tersoff_input(self, structure: Structure, periodic=False, uc=True, *keywords
     @staticmethod
     def tersoff_potential(structure):
         """
-        Generate the species, tersoff potential lines for an oxide structure.
+        Generate the species, Tersoff potential lines for an oxide structure.
 
         Args:
             structure: pymatgen.core.structure.Structure
@@ -504,24 +504,24 @@ def tersoff_potential(structure):
         el_val_dict = dict(zip(el, valences))
 
         gin = "species \n"
-        qerfstring = "qerfc\n"
+        qerf_str = "qerfc\n"
 
         for key, value in el_val_dict.items():
             if key != "O" and value % 1 != 0:
                 raise SystemError("Oxide has mixed valence on metal")
-            specie_string = key + " core " + str(value) + "\n"
-            gin += specie_string
-            qerfstring += key + " " + key + " 0.6000 10.0000 \n"
+            specie_str = f"{key} core {value}\n"
+            gin += specie_str
+            qerf_str += f"{key} {key} 0.6000 10.0000 \n"
 
         gin += "# noelectrostatics \n Morse \n"
         met_oxi_ters = TersoffPotential().data
         for key, value in el_val_dict.items():
             if key != "O":
-                metal = key + "(" + str(int(value)) + ")"
+                metal = f"{key}({int(value)})"
                 ters_pot_str = met_oxi_ters[metal]
                 gin += ters_pot_str
 
-        gin += qerfstring
+        gin += qerf_str
         return gin
 
     @staticmethod

pymatgen/command_line/mcsqs_caller.py

@@ -104,7 +104,7 @@ def run_mcsqs(
     # Generate clusters
     mcsqs_generate_clusters_cmd = ["mcsqs"]
     for num in clusters:
-        mcsqs_generate_clusters_cmd.append("-" + str(num) + "=" + str(clusters[num]))
+        mcsqs_generate_clusters_cmd.append(f"-{num}={clusters[num]}")
 
     # Run mcsqs to find clusters
     with Popen(mcsqs_generate_clusters_cmd) as process:

pymatgen/core/periodic_table.py

@@ -508,7 +508,7 @@ def term_symbols(self) -> list[list[str]]:
             L, S = min(comb_counter)
 
             J = list(np.arange(abs(L - S), abs(L) + abs(S) + 1))
-            term_symbols.append([str(int(2 * (abs(S)) + 1)) + L_symbols[abs(L)] + str(j) for j in J])
+            term_symbols.append([f"{int(2 * (abs(S)) + 1)}{L_symbols[abs(L)]}{j}" for j in J])
 
             # Delete all configurations included in this term
             for ML in range(-L, L - 1, -1):

pymatgen/core/structure.py

@@ -2119,9 +2119,7 @@ def interpolate(
         # Check that both structures have the same species
         for i, site in enumerate(self):
             if site.species != end_structure[i].species:
-                raise ValueError(
-                    "Different species!\nStructure 1:\n" + str(self) + "\nStructure 2\n" + str(end_structure)
-                )
+                raise ValueError(f"Different species!\nStructure 1:\n{self}\nStructure 2\n{end_structure}")
 
         start_coords = np.array(self.frac_coords)
         end_coords = np.array(end_structure.frac_coords)

pymatgen/electronic_structure/bandstructure.py

@@ -790,12 +790,12 @@ def __init__(
 
         if len(one_group) != 0:
             branches_tmp.append(one_group)
-        for b in branches_tmp:
+        for branch in branches_tmp:
             self.branches.append(
                 {
-                    "start_index": b[0],
-                    "end_index": b[-1],
-                    "name": str(self.kpoints[b[0]].label) + "-" + str(self.kpoints[b[-1]].label),
+                    "start_index": branch[0],
+                    "end_index": branch[-1],
+                    "name": f"{self.kpoints[branch[0]].label}-{self.kpoints[branch[-1]].label}",
                 }
             )
 

pymatgen/electronic_structure/boltztrap2.py

@@ -1147,7 +1147,7 @@ def plot_props(
                         plt.plot(
                             mu,
                             prop_out[:, i],
-                            label="eig " + str(i) + " " + str(temp) + " K",
+                            label=f"eig {i} {temp} K",
                         )
 
             plt.xlabel(r"$\mu$ (eV)", fontsize=30)
@@ -1165,7 +1165,7 @@ def plot_props(
                             doping_all,
                             prop_out[:, i],
                             "s-",
-                            label="eig " + str(i) + " " + str(temp) + " K",
+                            label=f"eig {i} {temp} K",
                         )
             plt.xlabel(r"Carrier conc. $cm^{-3}$", fontsize=30)
             leg_title = dop_type + "-type"
@@ -1187,7 +1187,7 @@ def plot_props(
                             temps_all,
                             prop_out[:, i],
                             "s-",
-                            label="eig " + str(i) + " " + str(dop) + " $cm^{-3}$",
+                            label=f"eig {i} {dop} $cm^{{-3}}$",
                         )
 
             plt.xlabel(r"Temperature (K)", fontsize=30)