reuse proc_val in check_params, thanks @yantar92

materialsproject · Oct 27, 2024 · 43113fd · 43113fd
1 parent c365099
commit 43113fd
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Showing 2 changed files with 74 additions and 79 deletions.
diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py
@@ -723,69 +723,9 @@ class Incar(UserDict, MSONable):
 
     - Keys are stored in uppercase to allow case-insensitive access (set, get, del, update, setdefault).
     - String values are capitalized by default, except for keys specified
-        in the `lower_str_keys/as_is_str_keys` class variables.
+        in the `lower_str_keys/as_is_str_keys` in `proc_val` method.
     """
 
-    list_keys: ClassVar[tuple[str, ...]] = (
-        "LDAUU",
-        "LDAUL",
-        "LDAUJ",
-        "MAGMOM",
-        "DIPOL",
-        "LANGEVIN_GAMMA",
-        "QUAD_EFG",
-        "EINT",
-    )
-    bool_keys: ClassVar[tuple[str, ...]] = (
-        "LDAU",
-        "LWAVE",
-        "LSCALU",
-        "LCHARG",
-        "LPLANE",
-        "LUSE_VDW",
-        "LHFCALC",
-        "ADDGRID",
-        "LSORBIT",
-        "LNONCOLLINEAR",
-    )
-    float_keys: ClassVar[tuple[str, ...]] = (
-        "EDIFF",
-        "SIGMA",
-        "TIME",
-        "ENCUTFOCK",
-        "HFSCREEN",
-        "POTIM",
-        "EDIFFG",
-        "AGGAC",
-        "PARAM1",
-        "PARAM2",
-        "ENCUT",
-    )
-    int_keys: ClassVar[tuple[str, ...]] = (
-        "NSW",
-        "NBANDS",
-        "NELMIN",
-        "ISIF",
-        "IBRION",
-        "ISPIN",
-        "ISTART",
-        "ICHARG",
-        "NELM",
-        "ISMEAR",
-        "NPAR",
-        "LDAUPRINT",
-        "LMAXMIX",
-        "NSIM",
-        "NKRED",
-        "NUPDOWN",
-        "ISPIND",
-        "LDAUTYPE",
-        "IVDW",
-    )
-    lower_str_keys: ClassVar[tuple[str, ...]] = ("ML_MODE",)
-    # String keywords to read "as is" (no case transformation, only stripped)
-    as_is_str_keys: ClassVar[tuple[str, ...]] = ("SYSTEM",)
-
     def __init__(self, params: dict[str, Any] | None = None) -> None:
         """
         Clean up params and create an Incar object.
@@ -965,15 +905,74 @@ def from_str(cls, string: str) -> Self:
                     params[key] = cls.proc_val(key, val)
         return cls(params)
 
-    @classmethod
-    def proc_val(cls, key: str, val: str) -> list | bool | float | int | str:
+    @staticmethod
+    def proc_val(key: str, val: str) -> list | bool | float | int | str:
         """Helper method to convert INCAR parameters to proper types
         like ints, floats, lists, etc.
 
         Args:
             key (str): INCAR parameter key.
             val (str): Value of INCAR parameter.
         """
+        list_keys = (
+            "LDAUU",
+            "LDAUL",
+            "LDAUJ",
+            "MAGMOM",
+            "DIPOL",
+            "LANGEVIN_GAMMA",
+            "QUAD_EFG",
+            "EINT",
+        )
+        bool_keys = (
+            "LDAU",
+            "LWAVE",
+            "LSCALU",
+            "LCHARG",
+            "LPLANE",
+            "LUSE_VDW",
+            "LHFCALC",
+            "ADDGRID",
+            "LSORBIT",
+            "LNONCOLLINEAR",
+        )
+        float_keys = (
+            "EDIFF",
+            "SIGMA",
+            "TIME",
+            "ENCUTFOCK",
+            "HFSCREEN",
+            "POTIM",
+            "EDIFFG",
+            "AGGAC",
+            "PARAM1",
+            "PARAM2",
+            "ENCUT",
+        )
+        int_keys = (
+            "NSW",
+            "NBANDS",
+            "NELMIN",
+            "ISIF",
+            "IBRION",
+            "ISPIN",
+            "ISTART",
+            "ICHARG",
+            "NELM",
+            "ISMEAR",
+            "NPAR",
+            "LDAUPRINT",
+            "LMAXMIX",
+            "NSIM",
+            "NKRED",
+            "NUPDOWN",
+            "ISPIND",
+            "LDAUTYPE",
+            "IVDW",
+        )
+        lower_str_keys = ("ML_MODE",)
+        # String keywords to read "as is" (no case transformation, only stripped)
+        as_is_str_keys = ("SYSTEM",)
 
         def smart_int_or_float(num_str: str) -> float:
             """Determine whether a string represents an integer or a float."""
@@ -982,7 +981,7 @@ def smart_int_or_float(num_str: str) -> float:
             return int(num_str)
 
         try:
-            if key in cls.list_keys:
+            if key in list_keys:
                 output = []
                 tokens = re.findall(r"(-?\d+\.?\d*)\*?(-?\d+\.?\d*)?\*?(-?\d+\.?\d*)?", val)
                 for tok in tokens:
@@ -994,22 +993,22 @@ def smart_int_or_float(num_str: str) -> float:
                         output.append(smart_int_or_float(tok[0]))
                 return output
 
-            if key in cls.bool_keys:
+            if key in bool_keys:
                 if match := re.match(r"^\.?([T|F|t|f])[A-Za-z]*\.?", val):
                     return match[1].lower() == "t"
 
                 raise ValueError(f"{key} should be a boolean type!")
 
-            if key in cls.float_keys:
+            if key in float_keys:
                 return float(re.search(r"^-?\d*\.?\d*[e|E]?-?\d*", val)[0])  # type: ignore[index]
 
-            if key in cls.int_keys:
+            if key in int_keys:
                 return int(re.match(r"^-?[0-9]+", val)[0])  # type: ignore[index]
 
-            if key in cls.lower_str_keys:
+            if key in lower_str_keys:
                 return val.strip().lower()
 
-            if key in cls.as_is_str_keys:
+            if key in as_is_str_keys:
                 return val.strip()
 
         except ValueError:
@@ -1094,15 +1093,11 @@ def check_params(self) -> None:
             # meaning there is recording for corresponding value
             if allowed_values is not None:
                 # Note: param_type could be a Union type, e.g. "str | bool"
-                processed_values = []
-                for val in allowed_values:
-                    if isinstance(val, str) and tag not in self.as_is_str_keys:
-                        processed_item = val.lower() if tag in self.lower_str_keys else val.capitalize()
-                    else:
-                        processed_item = val
-                    processed_values.append(processed_item)
+                allowed_values = [
+                    self.proc_val(tag, item) if isinstance(item, str) else item for item in allowed_values
+                ]
 
-                if val not in processed_values:
+                if val not in allowed_values:
                     warnings.warn(
                         f"{tag}: Cannot find {val} in the list of values",
                         BadIncarWarning,

diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py
@@ -895,8 +895,8 @@ def test_check_params(self):
                 "LREAL": True,  # special case: Union type
                 "NBAND": 250,  # typo in tag
                 "METAGGA": "SCAM",  # typo in value
-                "EDIFF": 5 + 1j,  # value should be a float
-                "ISIF": 9,  # value out of range
+                "EDIFF": 5 + 1j,  # value should be float
+                "ISIF": 9,  # value not unknown
                 "LASPH": 5,  # value should be bool
                 "PHON_TLIST": "is_a_str",  # value should be a list
             }