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Move imports to module level (PLC0415 fix)
Fix PLC0415 'import should be at top-level of a file' errors: - Move Quantity, TextParser, MappingTextParser imports to top of xml_parser.py - Move potcar_quantities import to top level - Move numpy and Quantity imports to top of vasp.py schema These imports were previously inside conditional blocks or class definitions, which triggered PLC0415 warnings in CI (chartboost/ruff-action).
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2 files changed

+6
-14
lines changed

2 files changed

+6
-14
lines changed

src/nomad_simulation_parsers/parsers/vasp/xml_parser.py

Lines changed: 3 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -7,11 +7,13 @@
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if TYPE_CHECKING:
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pass
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10-
from nomad.parsing.file_parser import ArchiveWriter
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from nomad.parsing.file_parser import ArchiveWriter, Quantity, TextParser
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from nomad.parsing.file_parser.mapping_parser import MetainfoParser, Path, XMLParser
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from nomad.parsing.file_parser.mapping_parser import TextParser as MappingTextParser
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from nomad.utils import get_logger
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from nomad_simulations.schema_packages.general import Simulation
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16+
from nomad_simulation_parsers.parsers.vasp.outcar_parser import potcar_quantities
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from nomad_simulation_parsers.schema_packages import vasp
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LOGGER = get_logger(__name__)
@@ -108,15 +110,6 @@ def write_to_archive(self) -> None:
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f'Found OUTCAR at {outcar_path}, extending vasprun.xml '
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'pseudopotentials with detailed metadata'
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)
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from nomad.parsing.file_parser import Quantity, TextParser
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from nomad.parsing.file_parser.mapping_parser import (
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TextParser as MappingTextParser,
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)
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from nomad_simulation_parsers.parsers.vasp.outcar_parser import (
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potcar_quantities,
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)
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potcar_pattern = (
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r'POTCAR:([\s\S]+?VRHFIN[\s\S]+?)'
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r'(?=\s*POTCAR:|\s*local pseudopotential:|\Z)'

src/nomad_simulation_parsers/schema_packages/vasp.py

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,11 @@
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from typing import TYPE_CHECKING
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3+
import numpy as np
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if TYPE_CHECKING:
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pass
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6-
from nomad.metainfo import SchemaPackage
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from nomad.metainfo import Quantity, SchemaPackage
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from nomad_simulations.schema_packages import (
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general,
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model_method,
@@ -299,9 +301,6 @@ class ElectronicEigenvalues(outputs.ElectronicEigenvalues):
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class Pseudopotential(numerical_settings.Pseudopotential):
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"""VASP-specific pseudopotential with POTCAR metadata."""
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import numpy as np
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from nomad.metainfo import Quantity
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sha256 = Quantity(
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type=str,
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description='SHA256 hash of POTCAR file for library identification',

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