fix double spaces in doc strings

found with regex \b\s{2,}\b[^\d]

Author: janosh

dev_scripts/chemenv/strategies/multi_weights_strategy_parameters.py

@@ -51,7 +51,9 @@ def __init__(self, initial_environment_symbol, expected_final_environment_symbol
         self.abstract_geometry = AbstractGeometry.from_cg(self.coordination_geometry)
 
     @classmethod
-    def simple_expansion(cls, initial_environment_symbol, expected_final_environment_symbol, neighbors_indices):
+    def simple_expansion(
+        cls, initial_environment_symbol, expected_final_environment_symbol, neighbors_indices
+    ) -> CoordinationEnvironmentMorphing:
         """Simple expansion of a coordination environment.
 
         Args:

dev_scripts/update_spacegroup_data.py

@@ -30,7 +30,7 @@ def convert_symmops_to_sg_encoding(symbol: str) -> str:
     Args:
         symbol (str): "hermann_mauguin" or "universal_h_m" key of symmops.json
     Returns:
-        symbol in the format of SYMM_DATA["space_group_encoding"] keys
+        str: symbol in the format of SYMM_DATA["space_group_encoding"] keys
     """
     symbol_representation = symbol.split(":")
     representation = ":" + "".join(symbol_representation[1].split(" ")) if len(symbol_representation) > 1 else ""
@@ -51,7 +51,7 @@ def remove_identity_from_full_hermann_mauguin(symbol: str) -> str:
     Args:
         symbol (str): "hermann_mauguin" key of symmops.json
     Returns:
-        short "hermann_mauguin" key
+        str: short "hermann_mauguin" key
     """
     if symbol in ("P 1", "C 1", "P 1 "):
         return symbol

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

@@ -373,7 +373,7 @@ def from_dict(cls, dct, structure: Structure, detailed_voronoi) -> Self:
             the structure and the DetailedVoronoiContainer.
 
             As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the
-            StructureEnvironments. The from_dict method is thus using the structure and  detailed_voronoi when
+            StructureEnvironments. The from_dict method is thus using the structure and detailed_voronoi when
             reconstructing itself. These two are both in the StructureEnvironments object.
 
             Args:

src/pymatgen/analysis/interface_reactions.py

@@ -111,7 +111,7 @@ def __init__(
 
         # Factor is the compositional ratio between composition self.c1 and
         # processed composition self.comp1. For example, the factor for
-        # Composition('SiO2') and  Composition('O') is 2.0. This factor will be used
+        # Composition('SiO2') and Composition('O') is 2.0. This factor will be used
         # to convert mixing ratio in self.comp1 - self.comp2 tie line to that in
         # self.c1 - self.c2 tie line.
         self.factor1 = 1.0

src/pymatgen/analysis/local_env.py

@@ -1984,7 +1984,7 @@ def get_okeeffe_distance_prediction(el1, el2):
     """Get an estimate of the bond valence parameter (bond length) using
     the derived parameters from 'Atoms Sizes and Bond Lengths in Molecules
     and Crystals' (O'Keeffe & Brese, 1991). The estimate is based on two
-    experimental parameters: r and c. The value for r  is based off radius,
+    experimental parameters: r and c. The value for r is based off radius,
     while c is (usually) the Allred-Rochow electronegativity. Values used
     are *not* generated from pymatgen, and are found in
     'okeeffe_params.json'.

src/pymatgen/analysis/magnetism/analyzer.py

@@ -476,7 +476,7 @@ def ordering(self) -> Ordering:
         ferro/ferrimagnetic is self.threshold_ordering and defaults to 1e-8.
 
         Returns:
-            Ordering: Enum  with values FM: ferromagnetic, FiM: ferrimagnetic,
+            Ordering: Enum with values FM: ferromagnetic, FiM: ferrimagnetic,
                 AFM: antiferromagnetic, NM: non-magnetic or Unknown. Unknown is
                 returned if magnetic moments are not defined or structure is not collinear
                 (in which case a warning is issued).

src/pymatgen/analysis/molecule_matcher.py

@@ -589,7 +589,7 @@ def fit(self, mol1, mol2):
             mol2: Second molecule. OpenBabel OBMol or pymatgen Molecule object
 
         Returns:
-            bool: Whether two molecules are the same.
+            bool: True if two molecules are the same.
         """
         return self.get_rmsd(mol1, mol2) < self._tolerance
 
@@ -598,7 +598,7 @@ def get_rmsd(self, mol1, mol2):
 
         Returns:
             RMSD if topology of the two molecules are the same
-            Infinite if  the topology is different
+            Infinite if the topology is different
         """
         label1, label2 = self._mapper.uniform_labels(mol1, mol2)
         if label1 is None or label2 is None:

src/pymatgen/analysis/phase_diagram.py

@@ -853,7 +853,7 @@ def get_decomp_and_phase_separation_energy(
             **kwargs: Passed to get_decomp_and_e_above_hull.
 
         Returns:
-            tuple[decomp, energy]: The decomposition  is given as a dict of {PDEntry, amount}
+            tuple[decomp, energy]: The decomposition is given as a dict of {PDEntry, amount}
                 for all entries in the decomp reaction where amount is the amount of the
                 fractional composition. The phase separation energy is given per atom.
         """
@@ -1547,7 +1547,7 @@ class PatchedPhaseDiagram(PhaseDiagram):
             Note that this does not mean that all these entries are actually used in
             the phase diagram. For example, this includes the positive formation energy
             entries that are filtered out before Phase Diagram construction.
-        min_entries (list[PDEntry]): List of the  lowest energy entries for each composition
+        min_entries (list[PDEntry]): List of the lowest energy entries for each composition
             in the data provided for Phase Diagram construction.
         el_refs (list[PDEntry]): List of elemental references for the phase diagrams.
             These are entries corresponding to the lowest energy element entries for

src/pymatgen/analysis/quasiharmonic.py

@@ -146,7 +146,7 @@ def optimize_gibbs_free_energy(self):
     def optimizer(self, temperature):
         """Evaluate G(V, T, P) at the given temperature(and pressure) and minimize it w.r.t. V.
 
-        1. Compute the  vibrational Helmholtz free energy, A_vib.
+        1. Compute the vibrational Helmholtz free energy, A_vib.
         2. Compute the Gibbs free energy as a function of volume, temperature
             and pressure, G(V,T,P).
         3. Perform an equation of state fit to get the functional form of
@@ -248,7 +248,7 @@ def debye_temperature(self, volume: float) -> float:
     @staticmethod
     def debye_integral(y):
         """
-        Debye integral. Eq(5) in  doi.org/10.1016/j.comphy.2003.12.001.
+        Debye integral. Eq(5) in doi.org/10.1016/j.comphy.2003.12.001.
 
         Args:
             y (float): Debye temperature / T, upper limit

src/pymatgen/analysis/structure_matcher.py

@@ -53,7 +53,7 @@ def are_equal(self, sp1, sp2) -> bool:
                 definition in Site and PeriodicSite.
 
         Returns:
-            bool: Whether species are considered equal.
+            bool: True if species are considered equal.
         """
         return False
 
@@ -122,7 +122,7 @@ def are_equal(self, sp1, sp2) -> bool:
                 definition in Site and PeriodicSite.
 
         Returns:
-            bool: Whether species are equal.
+            bool: True if species are equal.
         """
         return sp1 == sp2
 
@@ -151,7 +151,7 @@ def are_equal(self, sp1, sp2) -> bool:
                 definition in Site and PeriodicSite.
 
         Returns:
-            bool: Whether species are equal.
+            bool: True if species are equal.
         """
         for s1 in sp1:
             spin1 = getattr(s1, "spin", 0) or 0
@@ -188,7 +188,7 @@ def are_equal(self, sp1, sp2) -> bool:
                 definition in Site and PeriodicSite.
 
         Returns:
-            bool: Whether species are the same based on element and amounts.
+            bool: True if species are the same based on element and amounts.
         """
         comp1 = Composition(sp1)
         comp2 = Composition(sp2)
@@ -1051,7 +1051,7 @@ def fit_anonymous(
                 If True, skip to get a primitive structure and perform Niggli reduction for struct1 and struct2
 
         Returns:
-            bool: Whether a species mapping can map struct1 to struct2
+            bool: True if a species mapping can map struct1 to struct2
         """
         struct1, struct2 = self._process_species([struct1, struct2])
         struct1, struct2, fu, s1_supercell = self._preprocess(struct1, struct2, niggli, skip_structure_reduction)