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Change get default from empty list ([]) to False when used as bool or condition check for Outcar parsing methods #4196

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Change get default from empty list ([]) to False when used as bool or condition check for Outcar parsing methods #4196

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eb7762c
change boolean default
DanielYang59 Nov 25, 2024
5e9a640
tiny enhancement of type
DanielYang59 Nov 25, 2024
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12 changes: 6 additions & 6 deletions src/pymatgen/io/vasp/outputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2134,7 +2134,7 @@ def __init__(self, filename: PathLike) -> None:
self.final_energy = e0
self.final_energy_wo_entrp = e_wo_entrp
self.final_fr_energy = e_fr_energy
self.data: dict = {}
self.data: dict[str, Any] = {}

# Read "total number of plane waves", NPLWV:
self.read_pattern(
Expand Down Expand Up @@ -2177,11 +2177,11 @@ def __init__(self, filename: PathLike) -> None:

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

# Check if calculation is non-collinear
self.read_pattern({"noncollinear": r"LNONCOLLINEAR\s*=\s*T"})
self.noncollinear = bool(self.data.get("noncollinear", []))
self.noncollinear = bool(self.data.get("noncollinear", False))

# Check if the calculation type is DFPT
self.read_pattern(
Expand All @@ -2197,7 +2197,7 @@ def __init__(self, filename: PathLike) -> None:

# Check if LEPSILON is True and read piezo data if so
self.read_pattern({"epsilon": r"LEPSILON\s*=\s*T"})
if self.data.get("epsilon", []):
if self.data.get("epsilon", False):
self.lepsilon = True
self.read_lepsilon()
# Only read ionic contribution if DFPT is turned on
Expand All @@ -2208,7 +2208,7 @@ def __init__(self, filename: PathLike) -> None:

# Check if LCALCPOL is True and read polarization data if so
self.read_pattern({"calcpol": r"LCALCPOL\s*=\s*T"})
if self.data.get("calcpol", []):
if self.data.get("calcpol", False):
self.lcalcpol = True
self.read_lcalcpol()
self.read_pseudo_zval()
Expand All @@ -2220,7 +2220,7 @@ def __init__(self, filename: PathLike) -> None:
self.ngf = None
self.sampling_radii: list[float] | None = None
self.read_pattern({"electrostatic": r"average \(electrostatic\) potential at core"})
if self.data.get("electrostatic", []):
if self.data.get("electrostatic", False):
self.read_electrostatic_potential()

self.read_pattern({"nmr_cs": r"LCHIMAG\s*=\s*(T)"})
Expand Down
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