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Fix LNONCOLLINEAR match in Outcar parser #4034

Merged
merged 8 commits into from
Sep 4, 2024
Merged

Fix LNONCOLLINEAR match in Outcar parser #4034

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aed1b24
revert LNONCOLLINEAR match condition
DanielYang59 Sep 3, 2024
92b79f6
avoid hard coding number of spaces
DanielYang59 Sep 3, 2024
52d6751
NEED CONFIRM: turn on terminate_on_match for boolean tags
DanielYang59 Sep 3, 2024
345050a
put True/False in different branches
DanielYang59 Sep 3, 2024
1b6eaa5
add unit test for ncl True
DanielYang59 Sep 3, 2024
05ce389
reuse existing test file
DanielYang59 Sep 4, 2024
26d1c5e
revert using `terminate_on_match` as True
DanielYang59 Sep 4, 2024
0ec2fe4
Merge branch 'master' into fix-outcar-parse
DanielYang59 Sep 4, 2024
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avoid hard coding number of spaces
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@DanielYang59
DanielYang59 committed Sep 3, 2024
commit 92b79f606784f37497964b62b94bb72476c2746b
8 changes: 4 additions & 4 deletions src/pymatgen/io/vasp/outputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2107,7 +2107,7 @@ def __init__(self, filename: PathLike) -> None:

# Check if calculation is spin polarized
self.spin = False
self.read_pattern({"spin": "ISPIN = 2"})
self.read_pattern({"spin": r"ISPIN\s*=\s*2"})
if self.data.get("spin", []):
self.spin = True

Expand All @@ -2130,7 +2130,7 @@ def __init__(self, filename: PathLike) -> None:

# Check if LEPSILON is True and read piezo data if so
self.lepsilon = False
self.read_pattern({"epsilon": "LEPSILON= T"})
self.read_pattern({"epsilon": r"LEPSILON\s*=\s*T"})
if self.data.get("epsilon", []):
self.lepsilon = True
self.read_lepsilon()
Expand All @@ -2140,7 +2140,7 @@ def __init__(self, filename: PathLike) -> None:

# Check if LCALCPOL is True and read polarization data if so
self.lcalcpol = False
self.read_pattern({"calcpol": "LCALCPOL = T"})
self.read_pattern({"calcpol": r"LCALCPOL\s*=\s*T"})
if self.data.get("calcpol", []):
self.lcalcpol = True
self.read_lcalcpol()
Expand All @@ -2155,7 +2155,7 @@ def __init__(self, filename: PathLike) -> None:
self.read_electrostatic_potential()

self.nmr_cs = False
self.read_pattern({"nmr_cs": r"LCHIMAG = (T)"})
self.read_pattern({"nmr_cs": r"LCHIMAG\s*=\s*(T)"})
if self.data.get("nmr_cs"):
self.nmr_cs = True
self.read_chemical_shielding()
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