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check_params consider lower str exception
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
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@@ -723,9 +723,69 @@ 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. | ||
| """ | ||
|
|
||
| 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. | ||
|
|
@@ -905,74 +965,15 @@ 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: | ||
| """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. | ||
| """ | ||
|
|
||
| def smart_int_or_float(num_str: str) -> float: | ||
| """Determine whether a string represents an integer or a float.""" | ||
|
|
@@ -981,7 +982,7 @@ def smart_int_or_float(num_str: str) -> float: | |
| return int(num_str) | ||
|
|
||
| try: | ||
| if key in cls.list_keys: | ||
| output = [] | ||
| tokens = re.findall(r"(-?\d+\.?\d*)\*?(-?\d+\.?\d*)?\*?(-?\d+\.?\d*)?", val) | ||
| for tok in tokens: | ||
|
|
@@ -993,22 +994,22 @@ 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 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: | ||
| return float(re.search(r"^-?\d*\.?\d*[e|E]?-?\d*", val)[0]) # type: ignore[index] | ||
|
|
||
| if key in cls.int_keys: | ||
| return int(re.match(r"^-?[0-9]+", val)[0]) # type: ignore[index] | ||
|
|
||
| if key in cls.lower_str_keys: | ||
| return val.strip().lower() | ||
|
|
||
| if key in cls.as_is_str_keys: | ||
| return val.strip() | ||
|
|
||
| except ValueError: | ||
|
|
@@ -1093,10 +1094,15 @@ 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: | ||
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DanielYang59
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|
||
| processed_item = val | ||
| processed_values.append(processed_item) | ||
|
|
||
| if val not in processed_values: | ||
| warnings.warn( | ||
| f"{tag}: Cannot find {val} in the list of values", | ||
| BadIncarWarning, | ||
|
|
||
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Why not simply calling proc_val on these? This would avoid code duplication.