Docstring tweaks for io.vasp.inputs and format tweaks for some other parts
#3996
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DanielYang59
commented
Aug 12, 2024
| @@ -2610,12 +2604,6 @@ def __init__( | |||
| def __str__(self) -> str: | |||
| return "\n".join(str(potcar).strip("\n") for potcar in self) + "\n" | |||
|
|
|||
| def __iter__(self) -> Iterator[PotcarSingle]: | |||
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I believe it should be safe to remove this now.
The following script seems to give the right type without __iter__:
from pymatgen.io.vasp.inputs import Potcar
potcar = Potcar.from_file("tests/files/io/vasp/inputs/POTCAR_C2.gz")
for psingle in potcar:
print(type(psingle)) >>> <class 'pymatgen.io.vasp.inputs.PotcarSingle'>
DanielYang59
commented
Aug 12, 2024
| dct["unit_cell_formula"] = comp.as_dict() | ||
| dct["reduced_cell_formula"] = Composition(comp.reduced_formula).as_dict() | ||
| dct["pretty_formula"] = comp.reduced_formula | ||
| symbols = [s.split()[1] for s in self.potcar_symbols] |
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symbols is unused, wondering why it's not automatically marked by any linter
DanielYang59
changed the title
io.vasp.inputsio.vasp.inputs and format tweaks for some other parts
janosh
added
linting
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Summary
Separated from #3994 to avoid PR pollution
io.vasp.inputsmypyerrors by putting propertygetterandsettertogether, Property setter not accepted if not next to getter python/mypy#1465use-named-expressionwithsourcery, and some other tweaksloggerTODOs:
InitVarpython/mypy#16816):pymatgen/src/pymatgen/io/vasp/sets.py
Lines 373 to 376 in b28c937