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src/pymatgen/io/vasp/outputs.py

Lines changed: 18 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -41,7 +41,6 @@
4141
from pymatgen.io.wannier90 import Unk
4242
from pymatgen.util.io_utils import clean_lines, micro_pyawk
4343
from pymatgen.util.num import make_symmetric_matrix_from_upper_tri
44-
from pymatgen.util.typing import Kpoint, Tuple3Floats, Vector3D
4544

4645
if TYPE_CHECKING:
4746
from collections.abc import Callable
@@ -53,7 +52,7 @@
5352
from numpy.typing import NDArray
5453
from typing_extensions import Self
5554

56-
from pymatgen.util.typing import PathLike
55+
from pymatgen.util.typing import Kpoint, PathLike, Tuple3Floats, Vector3D
5756

5857

5958
def _parse_parameters(val_type: str, val: str) -> bool | str | float | int:
@@ -154,7 +153,7 @@ def _vasprun_float(flt: float | str) -> float:
154153
return float(flt)
155154

156155
except ValueError:
157-
flt = cast(str, flt)
156+
flt = cast("str", flt)
158157
_flt: str = flt.strip()
159158
if _flt == "*" * len(_flt):
160159
warnings.warn(
@@ -1490,10 +1489,10 @@ def _parse_kpoints(
14901489

14911490
if name == "divisions":
14921491
kpoint.kpts = [
1493-
cast(Kpoint, tuple(int(i) for i in tokens)),
1492+
cast("Kpoint", tuple(int(i) for i in tokens)),
14941493
]
14951494
elif name == "usershift":
1496-
kpoint.kpts_shift = cast(Vector3D, tuple(float(i) for i in tokens))
1495+
kpoint.kpts_shift = cast("Vector3D", tuple(float(i) for i in tokens))
14971496
elif name in {"genvec1", "genvec2", "genvec3", "shift"}:
14981497
setattr(kpoint, name, [float(i) for i in tokens])
14991498

@@ -1502,7 +1501,7 @@ def _parse_kpoints(
15021501
for va in elem.findall("varray"):
15031502
name = va.attrib["name"]
15041503
if name == "kpointlist":
1505-
actual_kpoints = cast(list[Tuple3Floats], list(map(tuple, _parse_vasp_array(va))))
1504+
actual_kpoints = cast("list[Tuple3Floats]", list(map(tuple, _parse_vasp_array(va))))
15061505
elif name == "weights":
15071506
weights = [i[0] for i in _parse_vasp_array(va)]
15081507
elem.clear()
@@ -2216,7 +2215,7 @@ def __init__(self, filename: PathLike) -> None:
22162215
self.dfpt = True
22172216
self.fd = False
22182217
self.read_internal_strain_tensor()
2219-
elif self.data.get("ibrion", [[0]])[0][0] in [5,6]:
2218+
elif self.data.get("ibrion", [[0]])[0][0] in [5, 6]:
22202219
self.dfpt = False
22212220
self.fd = True
22222221
self.read_internal_strain_tensor()
@@ -2225,7 +2224,8 @@ def __init__(self, filename: PathLike) -> None:
22252224
self.fd = False
22262225

22272226
# Check for variable cell calculation
2228-
self.read_pattern({"isif": r"ISIF\s+=\s+([\-\d]+)"},
2227+
self.read_pattern(
2228+
{"isif": r"ISIF\s+=\s+([\-\d]+)"},
22292229
terminate_on_match=True,
22302230
postprocess=int,
22312231
)
@@ -2237,7 +2237,7 @@ def __init__(self, filename: PathLike) -> None:
22372237
# Check if LRPA is True
22382238
self.lrpa = False
22392239
self.read_pattern({"rpa": r"LRPA\s*=\s*T"})
2240-
if self.data.get("rpa",False):
2240+
if self.data.get("rpa", False):
22412241
self.lrpa = True
22422242

22432243
# Check if LEPSILON is True and read piezo data if so
@@ -3057,15 +3057,16 @@ def dielectric_section_stop(results, match):
30573057

30583058
def piezo_section_start(results, _match):
30593059
results.piezo_index = 0
3060+
30603061
if not self.lrpa:
30613062
search.append(
3062-
[
3063-
r"PIEZOELECTRIC TENSOR \(including local field effects\)"+
3064-
r"(?:\s*for\s*field\s*in\s*x,\s*y,\s*z\s*)? \(C/m\^2\)",
3065-
None,
3066-
piezo_section_start,
3067-
]
3068-
)
3063+
[
3064+
r"PIEZOELECTRIC TENSOR \(including local field effects\)"
3065+
+ r"(?:\s*for\s*field\s*in\s*x,\s*y,\s*z\s*)? \(C/m\^2\)",
3066+
None,
3067+
piezo_section_start,
3068+
]
3069+
)
30693070

30703071
def piezo_data(results, match):
30713072
results.piezo_tensor[results.piezo_index, :] = np.array([float(match[i]) for i in range(1, 7)])
@@ -3532,9 +3533,7 @@ def as_dict(self) -> dict:
35323533
"dielectric_ionic_tensor": self.dielectric_ionic_tensor,
35333534
}
35343535
if self.fd and self.varcell:
3535-
dct |= {
3536-
"elastic_tensor": self.data["elastic_tensor"]
3537-
}
3536+
dct |= {"elastic_tensor": self.data["elastic_tensor"]}
35383537

35393538
if self.dfpt:
35403539
dct["internal_strain_tensor"] = self.internal_strain_tensor

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