make from_str staticmethods into classmethods (#3429)

dev_scripts/potcar_scrambler.py

@@ -95,10 +95,10 @@ def to_file(self, filename: str):
         with zopen(filename, "wt") as f:
             f.write(self.scrambled_potcars_str)
 
-    @staticmethod
-    def from_file(input_filename: str, output_filename: str | None = None):
+    @classmethod
+    def from_file(cls, input_filename: str, output_filename: str | None = None):
         psp = Potcar.from_file(input_filename)
-        psp_scrambled = PotcarScrambler(psp)
+        psp_scrambled = cls(psp)
         if output_filename:
             psp_scrambled.to_file(output_filename)
         return psp_scrambled

pymatgen/analysis/reaction_calculator.py

@@ -249,8 +249,8 @@ def from_dict(cls, d):
     def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(rxn_str):
+    @classmethod
+    def from_str(cls, rxn_str):
         """
         Generates a balanced reaction from a string. The reaction must
         already be balanced.

pymatgen/core/periodic_table.py

@@ -1011,8 +1011,8 @@ def from_string(cls, *args, **kwargs):
         """Use from_str instead."""
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(species_string: str) -> Species:
+    @classmethod
+    def from_str(cls, species_string: str) -> Species:
         """Returns a Species from a string representation.
 
         Args:
@@ -1051,10 +1051,10 @@ def from_str(species_string: str) -> Species:
 
             # but we need either an oxidation state or a property
             if oxi is None and properties == {}:
-                raise ValueError("Invalid Species String")
+                raise ValueError("Invalid species string")
 
-            return Species(sym, 0 if oxi is None else oxi, **properties)
-        raise ValueError("Invalid Species String")
+            return cls(sym, 0 if oxi is None else oxi, **properties)
+        raise ValueError("Invalid species string")
 
     def __repr__(self):
         return f"Species {self}"
@@ -1294,8 +1294,8 @@ def symbol(self) -> str:
     def __deepcopy__(self, memo):
         return DummySpecies(self.symbol, self._oxi_state)
 
-    @staticmethod
-    def from_str(species_string: str) -> DummySpecies:
+    @classmethod
+    def from_str(cls, species_string: str) -> DummySpecies:
         """Returns a Dummy from a string representation.
 
         Args:
@@ -1320,7 +1320,7 @@ def from_str(species_string: str) -> DummySpecies:
             if m.group(4):  # has Spin property
                 tokens = m.group(4).split("=")
                 properties = {tokens[0]: float(tokens[1])}
-            return DummySpecies(sym, oxi, **properties)
+            return cls(sym, oxi, **properties)
         raise ValueError("Invalid DummySpecies String")
 
     def as_dict(self) -> dict:

pymatgen/electronic_structure/boltztrap.py

@@ -1924,8 +1924,8 @@ def parse_cond_and_hall(path_dir, doping_levels=None):
             carrier_conc,
         )
 
-    @staticmethod
-    def from_files(path_dir, dos_spin=1):
+    @classmethod
+    def from_files(cls, path_dir, dos_spin=1):
         """Get a BoltztrapAnalyzer object from a set of files.
 
         Args:
@@ -1935,29 +1935,29 @@ def from_files(path_dir, dos_spin=1):
         Returns:
             a BoltztrapAnalyzer object
         """
-        run_type, warning, efermi, gap, doping_levels = BoltztrapAnalyzer.parse_outputtrans(path_dir)
+        run_type, warning, efermi, gap, doping_levels = cls.parse_outputtrans(path_dir)
 
-        vol = BoltztrapAnalyzer.parse_struct(path_dir)
+        vol = cls.parse_struct(path_dir)
 
-        intrans = BoltztrapAnalyzer.parse_intrans(path_dir)
+        intrans = cls.parse_intrans(path_dir)
 
         if run_type == "BOLTZ":
-            dos, pdos = BoltztrapAnalyzer.parse_transdos(path_dir, efermi, dos_spin=dos_spin, trim_dos=False)
+            dos, pdos = cls.parse_transdos(path_dir, efermi, dos_spin=dos_spin, trim_dos=False)
 
-            *cond_and_hall, carrier_conc = BoltztrapAnalyzer.parse_cond_and_hall(path_dir, doping_levels)
+            *cond_and_hall, carrier_conc = cls.parse_cond_and_hall(path_dir, doping_levels)
 
-            return BoltztrapAnalyzer(gap, *cond_and_hall, intrans, dos, pdos, carrier_conc, vol, warning)
+            return cls(gap, *cond_and_hall, intrans, dos, pdos, carrier_conc, vol, warning)
 
         if run_type == "DOS":
             trim = intrans["dos_type"] == "HISTO"
-            dos, pdos = BoltztrapAnalyzer.parse_transdos(path_dir, efermi, dos_spin=dos_spin, trim_dos=trim)
+            dos, pdos = cls.parse_transdos(path_dir, efermi, dos_spin=dos_spin, trim_dos=trim)
 
-            return BoltztrapAnalyzer(gap=gap, dos=dos, dos_partial=pdos, warning=warning, vol=vol)
+            return cls(gap=gap, dos=dos, dos_partial=pdos, warning=warning, vol=vol)
 
         if run_type == "BANDS":
             bz_kpoints = np.loadtxt(f"{path_dir}/boltztrap_band.dat")[:, -3:]
             bz_bands = np.loadtxt(f"{path_dir}/boltztrap_band.dat")[:, 1:-6]
-            return BoltztrapAnalyzer(bz_bands=bz_bands, bz_kpoints=bz_kpoints, warning=warning, vol=vol)
+            return cls(bz_bands=bz_bands, bz_kpoints=bz_kpoints, warning=warning, vol=vol)
 
         if run_type == "FERMI":
             if os.path.exists(f"{path_dir}/boltztrap_BZ.cube"):
@@ -1966,7 +1966,7 @@ def from_files(path_dir, dos_spin=1):
                 fs_data = read_cube_file(f"{path_dir}/fort.30")
             else:
                 raise BoltztrapError("No data file found for fermi surface")
-            return BoltztrapAnalyzer(fermi_surface_data=fs_data)
+            return cls(fermi_surface_data=fs_data)
 
         raise ValueError(f"{run_type=} not recognized!")
 

pymatgen/io/adf.py

@@ -44,25 +44,6 @@ def is_numeric(s) -> bool:
         return True
 
 
-def iterlines(s: str) -> Generator[str, None, None]:
-    r"""A generator form of s.split('\n') for reducing memory overhead.
-
-    Args:
-        s (str): A multi-line string.
-
-    Yields:
-        str: line
-    """
-    prevnl = -1
-    while True:
-        nextnl = s.find("\n", prevnl + 1)
-        if nextnl < 0:
-            yield s[(prevnl + 1) :]
-            break
-        yield s[(prevnl + 1) : nextnl]
-        prevnl = nextnl
-
-
 class AdfInputError(Exception):
     """The default error class for ADF."""
 
@@ -362,8 +343,8 @@ def from_dict(cls, d):
     def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(string):
+    @classmethod
+    def from_str(cls, string: str) -> AdfKey:
         """
         Construct an AdfKey object from the string.
 
@@ -395,34 +376,52 @@ def is_float(s) -> bool:
             el = string.split()
             if len(el) > 1:
                 options = [s.split("=") for s in el[1:]] if string.find("=") != -1 else el[1:]
-                for i, op in enumerate(options):
+                for idx, op in enumerate(options):  # type: ignore[var-annotated, arg-type]
                     if isinstance(op, list) and is_numeric(op[1]):
                         op[1] = float(op[1]) if is_float(op[1]) else int(op[1])
                     elif is_numeric(op):
-                        options[i] = float(op) if is_float(op) else int(op)
+                        options[idx] = float(op) if is_float(op) else int(op)  # type: ignore[index]
             else:
                 options = None
-            return AdfKey(el[0], options)
+            return cls(el[0], options)
 
         if string.find("subend") != -1:
             raise ValueError("Nested subkeys are not supported!")
 
+        def iterlines(s: str) -> Generator[str, None, None]:
+            r"""A generator form of s.split('\n') for reducing memory overhead.
+
+            Args:
+                s (str): A multi-line string.
+
+            Yields:
+                str: line
+            """
+            prev_nl = -1
+            while True:
+                next_nl = s.find("\n", prev_nl + 1)
+                if next_nl < 0:
+                    yield s[(prev_nl + 1) :]
+                    break
+                yield s[(prev_nl + 1) : next_nl]
+                prev_nl = next_nl
+
         key = None
         for line in iterlines(string):
             if line == "":
                 continue
             el = line.strip().split()
             if len(el) == 0:
                 continue
-            if el[0].upper() in AdfKey.block_keys:
+            if el[0].upper() in cls.block_keys:
                 if key is None:
-                    key = AdfKey.from_str(line)
+                    key = cls.from_str(line)
                 else:
                     return key
             elif el[0].upper() == "END":
-                return key
+                return key  # type: ignore[return-value]
             elif key is not None:
-                key.add_subkey(AdfKey.from_str(line))
+                key.add_subkey(cls.from_str(line))
 
         raise Exception("IncompleteKey: 'END' is missing!")
 

pymatgen/io/babel.py

@@ -305,8 +305,8 @@ def write_file(self, filename, file_format="xyz"):
         mol = pybel.Molecule(self._ob_mol)
         return mol.write(file_format, filename, overwrite=True)
 
-    @staticmethod
-    def from_file(filename, file_format="xyz", return_all_molecules=False):
+    @classmethod
+    def from_file(cls, filename, file_format="xyz", return_all_molecules=False):
         """
         Uses OpenBabel to read a molecule from a file in all supported formats.
 
@@ -322,9 +322,9 @@ def from_file(filename, file_format="xyz", return_all_molecules=False):
         """
         mols = pybel.readfile(str(file_format), str(filename))
         if return_all_molecules:
-            return [BabelMolAdaptor(mol.OBMol) for mol in mols]
+            return [cls(mol.OBMol) for mol in mols]
 
-        return BabelMolAdaptor(next(mols).OBMol)
+        return cls(next(mols).OBMol)
 
     @staticmethod
     def from_molecule_graph(mol):
@@ -345,8 +345,8 @@ def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
     @needs_openbabel
-    @staticmethod
-    def from_str(string_data, file_format="xyz"):
+    @classmethod
+    def from_str(cls, string_data, file_format="xyz"):
         """
         Uses OpenBabel to read a molecule from a string in all supported
         formats.
@@ -359,4 +359,4 @@ def from_str(string_data, file_format="xyz"):
             BabelMolAdaptor object
         """
         mols = pybel.readstring(str(file_format), str(string_data))
-        return BabelMolAdaptor(mols.OBMol)
+        return cls(mols.OBMol)

pymatgen/io/cif.py

@@ -366,8 +366,8 @@ def is_magcif_incommensurate() -> bool:
     def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(cif_string: str, **kwargs) -> CifParser:
+    @classmethod
+    def from_str(cls, cif_string: str, **kwargs) -> CifParser:
         """
         Creates a CifParser from a string.
 
@@ -379,7 +379,7 @@ def from_str(cif_string: str, **kwargs) -> CifParser:
             CifParser
         """
         stream = StringIO(cif_string)
-        return CifParser(stream, **kwargs)
+        return cls(stream, **kwargs)
 
     def _sanitize_data(self, data):
         """

pymatgen/io/cp2k/inputs.py

@@ -160,12 +160,12 @@ def from_dict(cls, d):
     def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(s):
+    @classmethod
+    def from_str(cls, s):
         """
         Initialize from a string.
 
-        Keywords must be labeled with strings. If the postprocessor finds
+        Keywords must be labeled with strings. If the post-processor finds
         that the keywords is a number, then None is return (used by
         the file reader).
 
@@ -183,7 +183,7 @@ def from_str(s):
         args = s.split()
         args = list(map(postprocessor if args[0].upper() != "ELEMENT" else str, args))
         args[0] = str(args[0])
-        return Keyword(*args, units=units[0], description=description)
+        return cls(*args, units=units[0], description=description)
 
     def verbosity(self, v):
         """Change the printing of this keyword's description."""
@@ -730,26 +730,26 @@ def _from_dict(cls, d):
             .subsections,
         )
 
-    @staticmethod
-    def from_file(file: str):
+    @classmethod
+    def from_file(cls, file: str):
         """Initialize from a file."""
         with zopen(file, "rt") as f:
             txt = preprocessor(f.read(), os.path.dirname(f.name))
-            return Cp2kInput.from_str(txt)
+            return cls.from_str(txt)
 
     @classmethod
     @np.deprecate(message="Use from_str instead")
     def from_string(cls, *args, **kwargs):
         return cls.from_str(*args, **kwargs)
 
-    @staticmethod
-    def from_str(s: str):
+    @classmethod
+    def from_str(cls, s: str):
         """Initialize from a string."""
         lines = s.splitlines()
         lines = [line.replace("\t", "") for line in lines]
         lines = [line.strip() for line in lines]
         lines = [line for line in lines if line]
-        return Cp2kInput.from_lines(lines)
+        return cls.from_lines(lines)
 
     @classmethod
     def from_lines(cls, lines: list | tuple):

pymatgen/io/cssr.py

@@ -55,8 +55,8 @@ def write_file(self, filename):
         with zopen(filename, "wt") as f:
             f.write(str(self) + "\n")
 
-    @staticmethod
-    def from_str(string):
+    @classmethod
+    def from_str(cls, string):
         """
         Reads a string representation to a Cssr object.
 
@@ -79,10 +79,10 @@ def from_str(string):
             if m:
                 sp.append(m.group(1))
                 coords.append([float(m.group(i)) for i in range(2, 5)])
-        return Cssr(Structure(latt, sp, coords))
+        return cls(Structure(latt, sp, coords))
 
-    @staticmethod
-    def from_file(filename):
+    @classmethod
+    def from_file(cls, filename):
         """
         Reads a CSSR file to a Cssr object.
 
@@ -93,4 +93,4 @@ def from_file(filename):
             Cssr object.
         """
         with zopen(filename, "rt") as f:
-            return Cssr.from_str(f.read())
+            return cls.from_str(f.read())