docstr

Author: esoteric-ephemera

pymatgen/io/validation/common.py

@@ -96,6 +96,17 @@ class LightVasprun(BaseModel):
 
     @classmethod
     def from_vasprun(cls, vasprun: Vasprun) -> Self:
+        """
+        Create a LightVasprun from a pymatgen Vasprun.
+
+        Parameters
+        -----------
+        vasprun : pymatgen Vasprun
+
+        Returns
+        -----------
+        LightVasprun
+        """
         return cls(
             **{k: getattr(vasprun, k) for k in cls.model_fields if k != "bandgap"},
             bandgap=vasprun.get_band_structure(efermi="smart").get_band_gap()["energy"],
@@ -129,6 +140,17 @@ def deserialize_objects(self) -> dict[str, Any]:
 
     @classmethod
     def from_vasp_input_set(cls, vis: VaspInputSet) -> Self:
+        """
+        Create a VaspInputSafe from a pymatgen VaspInputSet.
+
+        Parameters
+        -----------
+        vasprun : pymatgen VaspInputSet
+
+        Returns
+        -----------
+        VaspInputSafe
+        """
         new_vis = cls(
             **{
                 k: getattr(vis, k)
@@ -160,6 +182,7 @@ class VaspFiles(BaseModel):
 
     @property
     def actual_kpoints(self) -> Kpoints | None:
+        """The actual KPOINTS / IBZKPT used in the calculation, if applicable."""
         if self.user_input.kpoints:
             return self.user_input.kpoints
         elif self.vasprun:

pymatgen/io/validation/validation.py

@@ -20,17 +20,20 @@
 
 
 class VaspValidator(BaseModel):
+    """Validate a VASP calculation."""
 
     reasons: list[str] = Field([], description="List of deprecation tags detailing why this task isn't valid")
     warnings: list[str] = Field([], description="List of warnings about this calculation")
     vasp_files: VaspFiles = Field(description="The VASP I/O.")
 
     @property
     def is_valid(self) -> bool:
+        """Determine if the calculation is valid."""
         return len(self.reasons) == 0
 
     @property
     def has_warnings(self) -> bool:
+        """Determine if any warnings were incurred."""
         return len(self.warnings) > 0
 
     @classmethod
@@ -41,6 +44,29 @@ def from_vasp_input(
         fast: bool = False,
         check_potcar: bool = True,
     ):
+        """
+        Validate a VASP calculation from VASP files or their object representation.
+
+        Parameters
+        -----------
+        vasp_file_paths : dict of str to os.PathLike, optional
+            If specified, a dict of the form:
+                {
+                    "incar": < path to INCAR>,
+                    "poscar": < path to POSCAR>,
+                    ...
+                }
+            where keys are taken by `VaspFiles.from_paths`.
+        vasp_files : VaspFiles, optional
+            This takes higher precendence than `vasp_file_paths`, and
+            allows the user to specify VASP input/output from a VaspFiles
+            object.
+        fast : bool (default = False)
+            Whether to stop validation at the first failure (True)
+            or to list all reasons why a calculation failed (False)
+        check_potcar : bool (default = True)
+            Whether to check the POTCAR for validity.
+        """
 
         if vasp_files:
             vf: VaspFiles = vasp_files

pymatgen/io/validation/vasp_defaults.py

@@ -84,6 +84,17 @@ class VaspParam(BaseModel):
 
     @staticmethod
     def listify(val: Any) -> list[Any]:
+        """Return scalars as list of single scalar.
+
+        Parameters
+        -----------
+        val (Any) : scalar or vector-like
+
+        Returns
+        -----------
+        list containing val if val was a scalar,
+        otherwise the list version of val.
+        """
         if hasattr(val, "__len__"):
             if isinstance(val, str):
                 return [val]