Clean up io.vasp.outputs.Outcar docstring
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DanielYang59
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io.vasp.Outcar docstringio.vasp.outputs.Outcar docstring
DanielYang59
commented
Nov 9, 2024
| @@ -2323,7 +2326,7 @@ def read_table_pattern( | |||
| attribute_name: str | None = None, | |||
| last_one_only: bool = True, | |||
| first_one_only: bool = False, | |||
| ) -> list: | |||
| ) -> list: # TODO: clarify table-like data type | |||
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Tag: important: clarify type of table-like data
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DanielYang59
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Nov 9, 2024
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| umask = os.umask(0) | ||
| os.umask(umask) |
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I believe this is doing nothing (set umask to 0, but reset it back the original umask immediately)
DanielYang59
commented
Nov 9, 2024
| @@ -2605,7 +2703,7 @@ def read_nmr_efg_tensor(self) -> list[NDArray]: | |||
| """Parses the NMR Electric Field Gradient Raw Tensors. | |||
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| Returns: | |||
| A list of Electric Field Gradient Tensors in the order of Atoms from OUTCAR. | |||
| list[NDArray]: Electric Field Gradient Tensors in the order of atoms. | |||
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double check type
DanielYang59
commented
Nov 12, 2024
| @@ -2046,7 +2071,8 @@ def __init__(self, filename: PathLike) -> None: | |||
| e_wo_entrp = float(match[1]) | |||
| if e0 is None and (match := e0_pattern.search(clean)): | |||
| e0 = float(match[1]) | |||
| if all([nelect, total_mag is not None, efermi is not None, run_stats]): | |||
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| if nelect is not None and total_mag is not None and efermi is not None and run_stats: | |||
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Tag: use truthy to check run_stats (dict[str, float | None]) might yield unexpected results as None as dict value ({"a": None}) is also truthy
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Clean up
io.vasp.outputs.Outcardocstring/commentRenders accessible from self.data(the internalself.datadictionary) vsRenders accessible from attributes(instance attributes)Clean up
util.io_util.micro_pyawkWarning
The
debug/postdebugis likely debug args, no usage across the entire code bass, schedule them for removal after one-year grace period in case someone really need them.