precommit

Author: esoteric-ephemera

pymatgen/io/validation/check_incar.py

@@ -125,6 +125,7 @@ def check(self) -> None:
                 severity=working_params.defaults[key]["severity"],
             )
 
+
 class UpdateParameterValues:
     """
     Update a set of parameters according to supplied rules and defaults.
@@ -184,7 +185,7 @@ def __init__(
         """
 
         self.parameters = copy.deepcopy(parameters)
-        self.defaults = copy.deepcopy(defaults)
+        self.defaults: dict = copy.deepcopy(defaults)
         self.input_set = input_set
         self.vasp_version = vasp_version
         self.structure = structure
@@ -220,8 +221,8 @@ def update_parameters_and_defaults(self) -> None:
         self.add_defaults_to_parameters()
 
         for key, v in self.defaults.items():
-            if isinstance(v,dict):
-                self.defaults[key] = VaspParam(**{"name":key,**v})
+            if isinstance(v, dict):
+                self.defaults[key] = VaspParam(**{"name": key, **v})
 
     def add_defaults_to_parameters(self, valid_values_source: dict | None = None) -> None:
         """
@@ -333,10 +334,10 @@ def update_precision_params(self) -> None:
             }
             self.parameters["ROPT"] = [abs(value) for value in self.parameters.get("ROPT", [ropt_default[cur_prec]])]
             self.defaults["ROPT"] = VaspParam(
-                name = "ROPT",
-                value = [abs(ropt_default[cur_prec]) for _ in self.parameters["ROPT"]],
-                tag = "startup",
-                operation = ["<=" for _ in self.parameters["ROPT"]],
+                name="ROPT",
+                value=[abs(ropt_default[cur_prec]) for _ in self.parameters["ROPT"]],
+                tag="startup",
+                operation=["<=" for _ in self.parameters["ROPT"]],
             )
 
     def update_misc_special_params(self) -> None:
@@ -449,10 +450,10 @@ def update_fft_params(self) -> None:
                 self.valid_values[key] = int(self.valid_values[key] * self._fft_grid_tolerance)
 
                 self.defaults[key] = VaspParam(
-                    name = key,
-                    value = self.valid_values[key],
-                    tag = "fft",
-                    operation = ">=",
+                    name=key,
+                    value=self.valid_values[key],
+                    tag="fft",
+                    operation=">=",
                     comment=(
                         "This likely means the number FFT grid points was modified by the user. "
                         "If not, please create a GitHub issue."
@@ -566,15 +567,15 @@ def update_smearing_params(self, bandgap_tol=1.0e-4) -> None:
         self.valid_values["ELECTRONIC ENTROPY"] = 0.001 * convert_eV_to_meV
 
         self.defaults["ELECTRONIC ENTROPY"] = VaspParam(
-            name = "ELECTRONIC ENTROPY",
-            value = 0.0,
-            tag = "smearing",
+            name="ELECTRONIC ENTROPY",
+            value=0.0,
+            tag="smearing",
             comment=(
                 "The entropy term (T*S) in the energy is suggested to be less than "
                 f"{round(self.valid_values['ELECTRONIC ENTROPY'], 1)} meV/atom "
                 f"in the VASP wiki. Thus, SIGMA should be decreased."
             ),
-            operation = "<=",
+            operation="<=",
         )
 
     def _get_default_nbands(self):
@@ -654,15 +655,15 @@ def update_electronic_params(self):
         # NBANDS.
         min_nbands = int(np.ceil(self._NELECT / 2) + 1)
         self.defaults["NBANDS"] = VaspParam(
-            name = "NBANDS",
-            value = self._get_default_nbands(),
-            tag = "electronic",
-            operation = [">=", "<="],
-            comment = (
+            name="NBANDS",
+            value=self._get_default_nbands(),
+            tag="electronic",
+            operation=[">=", "<="],
+            comment=(
                 "Too many or too few bands can lead to unphysical electronic structure "
                 "(see https://github.com/materialsproject/custodian/issues/224 "
                 "for more context.)"
-            )
+            ),
         )
         self.valid_values["NBANDS"] = [min_nbands, 4 * self.defaults["NBANDS"]["value"]]
         self.parameters["NBANDS"] = [self.parameters["NBANDS"] for _ in range(2)]
@@ -715,7 +716,7 @@ def update_ionic_params(self):
         # every MP-compliant input set, but often have comparable or even better results) will also be accepted
         # I am **NOT** confident that this should be the final check. Perhaps I need convincing (or perhaps it does indeed need to be changed...)
         # TODO:    -somehow identify if a material is a vdW structure, in which case force-convergence should maybe be more strict?
-        self.defaults["EDIFFG"] = VaspParam(name = "EDIFFG", value = 10 * self.valid_values["EDIFF"], tag = "ionic")
+        self.defaults["EDIFFG"] = VaspParam(name="EDIFFG", value=10 * self.valid_values["EDIFF"], tag="ionic")
 
         self.valid_values["EDIFFG"] = self.input_set.incar.get("EDIFFG", self.defaults["EDIFFG"]["value"])
         self.defaults["EDIFFG"][

pymatgen/io/validation/vasp_defaults.py

@@ -83,20 +83,21 @@ def __init__(
         tag: InputCategory | str,
         operation: str | Sequence[str] | None = None,
         alias: str | None = None,
-        tolerance: float = 1.e-4,
+        tolerance: float = 1.0e-4,
         comment: str | None = None,
-        warning : str | None = None,
-        severity : Literal["reason", "warning"] = "reason"
+        warning: str | None = None,
+        severity: Literal["reason", "warning"] = "reason",
     ) -> None:
 
         self.name = name
         self.value = value
-        if (
-            (isinstance(operation,str) and operation not in VALID_OPERATIONS)
-            or (isinstance(operation,list | tuple) and any(op not in VALID_OPERATIONS for op in operation))
+        if (isinstance(operation, str) and operation not in VALID_OPERATIONS) or (
+            isinstance(operation, list | tuple) and any(op not in VALID_OPERATIONS for op in operation)
         ):
+            if isinstance(operation, list | tuple):
+                operation = f"[{', '.join(operation)}]"
             raise InvalidOperation(operation)
-        
+
         self.operation = operation
         self.alias = alias or name
         if isinstance(tag, str):
@@ -109,7 +110,7 @@ def __init__(
         self.comment = comment
         self.warning = warning
 
-        if severity not in {"reason","warning"}:
+        if severity not in {"reason", "warning"}:
             raise ValueError(f"`severity` must either be 'reason' or 'warning', not {severity}")
         self.severity = severity
 
@@ -126,9 +127,10 @@ def update(self, dct: dict[str, Any]) -> None:
         for k, v in dct.items():
             self[k] = v
 
-    def as_dict(self) -> dict[str,Any]:
+    def as_dict(self) -> dict[str, Any]:
         """Convert to a dict."""
-        return {k: getattr(self,k) for k in self.__slots__}
+        return {k: getattr(self, k) for k in self.__slots__}
+
 
 VASP_DEFAULTS_LIST = [
     VaspParam("ADDGRID", False, "fft", operation="=="),