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Fix TestMPStaticSet using MPRelaxSet in test_user_incar_kspacing and test_kspacing_override #3268

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merged 3 commits into from
Aug 23, 2023
Merged

Fix TestMPStaticSet using MPRelaxSet in test_user_incar_kspacing and test_kspacing_override #3268

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d568f04
fix TestMPStaticSet running with MPRelaxSet instead of MPStaticSet in…
janosh Aug 23, 2023
86f03de
add self.set attribute to InputSetTests to make it harder to use the …
janosh Aug 23, 2023
4b32927
fix outdated ValueError msg in PotcarSingle.from_symbol_and_functional
janosh Aug 23, 2023
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13 changes: 6 additions & 7 deletions pymatgen/io/vasp/inputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1882,18 +1882,17 @@ def from_symbol_and_functional(symbol: str, functional: str | None = None):
if d is None:
raise ValueError(
f"No POTCAR for {symbol} with {functional=} found. Please set the PMG_VASP_PSP_DIR "
"environment in .pmgrc.yaml, or you may need to set PMG_DEFAULT_FUNCTIONAL to PBE_52 or "
"PBE_54 if you are using newer psps from VASP."
"environment in .pmgrc.yaml."
)
paths_to_try = [
os.path.join(d, funcdir, f"POTCAR.{symbol}"),
os.path.join(d, funcdir, symbol, "POTCAR"),
]
for p in paths_to_try:
p = os.path.expanduser(p)
p = zpath(p)
if os.path.exists(p):
return PotcarSingle.from_file(p)
for path in paths_to_try:
path = os.path.expanduser(path)
path = zpath(path)
if os.path.isfile(path):
return PotcarSingle.from_file(path)
raise OSError(
f"You do not have the right POTCAR with {functional=} and label {symbol} "
f"in your VASP_PSP_DIR. Paths tried: {paths_to_try}"
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11 changes: 3 additions & 8 deletions tests/core/test_surface.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,20 +39,15 @@ def setUp(self):
["Ti", "Ti", "Ti"],
[
[0, 0, 0],
[0.333333, 0.666667, 0.500000],
[0.666667, 0.333333, 0.500000],
[0.333333, 0.666667, 0.5],
[0.666667, 0.333333, 0.5],
],
)

Ag_fcc = Structure(
Lattice.cubic(4.06),
["Ag", "Ag", "Ag", "Ag"],
[
[0, 0, 0],
[0, 0.500000, 0.500000],
[0.500000, 0, 0.500000],
[0.500000, 0.500000, 0],
],
[[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]],
)

m = [[3.913449, 0, 0], [0, 3.913449, 0], [0, 0, 5.842644]]
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