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pymatgen/io/validation/check_incar.py

+3-7
Original file line numberDiff line numberDiff line change
@@ -224,9 +224,7 @@ def update_precision_params(self) -> None:
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if self.input_set.incar.get("PREC", self.defaults["PREC"]["value"]).upper() in ["ACCURATE", "HIGH"]:
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self.valid_values["PREC"] = ["ACCURATE", "ACCURA", "HIGH"]
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else:
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raise ValueError(
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"Validation code check for PREC tag needs to be updated " "to account for a new input set!"
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)
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raise ValueError("Validation code check for PREC tag needs to be updated to account for a new input set!")
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self.defaults["PREC"]["operation"] = "in"
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# ROPT. Should be better than or equal to default for the PREC level.
@@ -411,9 +409,7 @@ def update_lmaxmix_and_lmaxtau(self) -> None:
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def update_smearing(self, bandgap_tol=1.0e-4) -> None:
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bandgap = self.task_doc.output.bandgap
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414-
smearing_comment = (
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"This is flagged as incorrect because this calculation had a " f"bandgap of {round(bandgap,3)}"
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)
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smearing_comment = f"This is flagged as incorrect because this calculation had a bandgap of {round(bandgap,3)}"
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# bandgap_tol taken from
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# https://github.com/materialsproject/pymatgen/blob/1f98fa21258837ac174105e00e7ac8563e119ef0/pymatgen/io/vasp/sets.py#L969
@@ -636,7 +632,7 @@ class BasicValidator:
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"""Lightweight validator class to handle majority of parameter checking."""
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# avoiding dunder methods because these raise too many NotImplemented's
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operations: tuple[str] = ("==", ">", ">=", "<", "<=", "in", "approx", "auto fail")
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operations: tuple[str, ...] = ("==", ">", ">=", "<", "<=", "in", "approx", "auto fail")
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def __init__(self, global_tolerance=1.0e-4) -> None:
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self.tolerance = global_tolerance

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