ruff check pymatgen/io/vasp --select ANN204 --unsafe-fixes --fix

Author: janosh

pymatgen/core/interface.py

@@ -244,7 +244,7 @@ def coincidents(self) -> list[Site]:
                 coincident_sites.append(self.sites[idx])
         return coincident_sites
 
-    def __str__(self):
+    def __str__(self) -> str:
         comp = self.composition
         outs = [
             f"Gb Summary ({comp.formula})",

pymatgen/io/vasp/help.py

@@ -11,7 +11,7 @@
 class VaspDoc:
     """A VASP documentation helper."""
 
-    def __init__(self):
+    def __init__(self) -> None:
         """Init for VaspDoc."""
         self.url_template = "http://www.vasp.at/wiki/index.php/%s"
 

pymatgen/io/vasp/inputs.py

@@ -87,7 +87,7 @@ def __init__(
         predictor_corrector_preamble: str | None = None,
         lattice_velocities: ArrayLike | None = None,
         sort_structure: bool = False,
-    ):
+    ) -> None:
         """
         Args:
             structure (Structure): Structure object.
@@ -211,7 +211,7 @@ def natoms(self) -> list[int]:
         syms = [site.specie.symbol for site in self.structure]
         return [len(tuple(a[1])) for a in itertools.groupby(syms)]
 
-    def __setattr__(self, name, value):
+    def __setattr__(self, name, value) -> None:
         if name in ("selective_dynamics", "velocities") and value is not None and len(value) > 0:
             value = np.array(value)
             dim = value.shape
@@ -577,10 +577,10 @@ def get_str(self, direct: bool = True, vasp4_compatible: bool = False, significa
 
         return "\n".join(lines) + "\n"
 
-    def __repr__(self):
+    def __repr__(self) -> str:
         return self.get_str()
 
-    def __str__(self):
+    def __str__(self) -> str:
         """String representation of Poscar file."""
         return self.get_str()
 
@@ -677,7 +677,7 @@ class Incar(dict, MSONable):
     a dictionary with some helper functions.
     """
 
-    def __init__(self, params: dict[str, Any] | None = None):
+    def __init__(self, params: dict[str, Any] | None = None) -> None:
         """
         Creates an Incar object.
 
@@ -698,7 +698,7 @@ def __init__(self, params: dict[str, Any] | None = None):
 
             self.update(params)
 
-    def __setitem__(self, key: str, val: Any):
+    def __setitem__(self, key: str, val: Any) -> None:
         """
         Add parameter-val pair to Incar. Warns if parameter is not in list of
         valid INCAR tags. Also cleans the parameter and val by stripping
@@ -771,7 +771,7 @@ def get_str(self, sort_keys: bool = False, pretty: bool = False) -> str:
             return str(tabulate([[line[0], "=", line[1]] for line in lines], tablefmt="plain"))
         return str_delimited(lines, None, " = ") + "\n"
 
-    def __str__(self):
+    def __str__(self) -> str:
         return self.get_str(sort_keys=True, pretty=False)
 
     def write_file(self, filename: PathLike):
@@ -993,7 +993,7 @@ class KpointsSupportedModes(Enum):
     Cartesian = 4
     Reciprocal = 5
 
-    def __str__(self):
+    def __str__(self) -> str:
         return str(self.name)
 
     @classmethod
@@ -1030,7 +1030,7 @@ def __init__(
         tet_number: int = 0,
         tet_weight: float = 0,
         tet_connections=None,
-    ):
+    ) -> None:
         """
         Highly flexible constructor for Kpoints object. The flexibility comes
         at the cost of usability and in general, it is recommended that you use
@@ -1484,7 +1484,7 @@ def write_file(self, filename: str) -> None:
         with zopen(filename, mode="wt") as file:
             file.write(str(self))
 
-    def __repr__(self):
+    def __repr__(self) -> str:
         lines = [self.comment, str(self.num_kpts), self.style.name]
         style = self.style.name.lower()[0]
         if style == "l":

pymatgen/io/vasp/outputs.py

@@ -1573,7 +1573,7 @@ def __init__(
         parse_potcar_file: bool | str = False,
         occu_tol: float = 1e-8,
         separate_spins: bool = False,
-    ):
+    ) -> None:
         """
         Args:
             filename: Filename to parse
@@ -1814,7 +1814,7 @@ class Outcar:
     Authors: Rickard Armiento, Shyue Ping Ong
     """
 
-    def __init__(self, filename):
+    def __init__(self, filename) -> None:
         """
         Args:
             filename (str): OUTCAR filename to parse.
@@ -3638,7 +3638,7 @@ def from_file(cls, filename: str, **kwargs) -> Self:
 class Chgcar(VolumetricData):
     """Simple object for reading a CHGCAR file."""
 
-    def __init__(self, poscar, data, data_aug=None):
+    def __init__(self, poscar, data, data_aug=None) -> None:
         """
         Args:
             poscar (Poscar | Structure): Object containing structure.
@@ -3689,7 +3689,7 @@ class Elfcar(VolumetricData):
     This also contains information on the kinetic energy density.
     """
 
-    def __init__(self, poscar, data):
+    def __init__(self, poscar, data) -> None:
         """
         Args:
             poscar (Poscar or Structure): Object containing structure.
@@ -3751,7 +3751,7 @@ class Procar:
         nions (int): Number of ions.
     """
 
-    def __init__(self, filename):
+    def __init__(self, filename) -> None:
         """
         Args:
             filename: Name of file containing PROCAR.
@@ -3894,7 +3894,7 @@ class Oszicar:
             depending on the type of VASP run.
     """
 
-    def __init__(self, filename):
+    def __init__(self, filename) -> None:
         """
         Args:
             filename (str): Filename of file to parse.
@@ -4025,7 +4025,7 @@ class Xdatcar:
     Authors: Ram Balachandran
     """
 
-    def __init__(self, filename, ionicstep_start=1, ionicstep_end=None, comment=None):
+    def __init__(self, filename, ionicstep_start=1, ionicstep_end=None, comment=None) -> None:
         """
         Init a Xdatcar.
 
@@ -4227,7 +4227,7 @@ def write_file(self, filename, **kwargs):
         with zopen(filename, mode="wt") as file:
             file.write(self.get_str(**kwargs))
 
-    def __str__(self):
+    def __str__(self) -> str:
         return self.get_str()
 
 
@@ -4245,7 +4245,7 @@ class Dynmat:
     Authors: Patrick Huck
     """
 
-    def __init__(self, filename):
+    def __init__(self, filename) -> None:
         """
         Args:
             filename: Name of file containing DYNMAT.
@@ -4398,7 +4398,7 @@ class Wavecar:
     Author: Mark Turiansky
     """
 
-    def __init__(self, filename="WAVECAR", verbose=False, precision="normal", vasp_type=None):
+    def __init__(self, filename="WAVECAR", verbose=False, precision="normal", vasp_type=None) -> None:
         """
         Information is extracted from the given WAVECAR.
 
@@ -4881,7 +4881,7 @@ class Eigenval:
             to be converted into proper objects. The kpoint index is 0-based (unlike the 1-based indexing in VASP).
     """
 
-    def __init__(self, filename, occu_tol=1e-8, separate_spins=False):
+    def __init__(self, filename, occu_tol=1e-8, separate_spins=False) -> None:
         """
         Reads input from filename to construct Eigenval object.
 

pymatgen/io/vasp/sets.py

@@ -1040,10 +1040,10 @@ def from_prev_calc(cls, prev_calc_dir: str, **kwargs) -> Self:
         input_set = cls(_dummy_structure, **kwargs)
         return input_set.override_from_prev_calc(prev_calc_dir=prev_calc_dir)
 
-    def __str__(self):
+    def __str__(self) -> str:
         return type(self).__name__
 
-    def __repr__(self):
+    def __repr__(self) -> str:
         return type(self).__name__
 
     def write_input(
@@ -2271,7 +2271,7 @@ class MITNEBSet(DictSet):
     Note that EDIFF is not on a per atom basis for this input set.
     """
 
-    def __init__(self, structures, unset_encut=False, **kwargs):
+    def __init__(self, structures, unset_encut=False, **kwargs) -> None:
         """
         Args:
             structures: List of Structure objects.