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ProjwfcParser: refactor code and temp retrieve PDOS files #749

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ProjwfcParser: refactor code and temp retrieve PDOS files #749

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ac99984
🧪 Allow glob patterns in `retrieve_temporary` input
mbercx Jan 24, 2025
bec5f23
♻️ Refactor `projwfc.x` parser
mbercx Jan 24, 2025
121d1bb
🐛 `ProjwfcParser`: Fix DOS parsing for spin-polarised case
mbercx Jan 27, 2025
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1 change: 1 addition & 0 deletions docs/source/conf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -171,6 +171,7 @@
(r'.*', r'Tuple.*'),
]
nitpick_ignore = [
('py:class', 'numpy.typing.ArrayLike'),
('py:class', 'AttributeDict'),
('py:class', 'ExitCode'),
('py:class', 'StructureData'),
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15 changes: 12 additions & 3 deletions src/aiida_quantumespresso/calculations/projwfc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -31,12 +31,11 @@ class ProjwfcCalculation(NamelistsCalculation):

xml_path = Path(NamelistsCalculation._default_parent_output_folder
).joinpath(f'{NamelistsCalculation._PREFIX}.save', 'data-file-schema.xml')
_internal_retrieve_list = [
NamelistsCalculation._PREFIX + '.pdos*',
]

# The XML file is added to the temporary retrieve list since it is required for parsing, but already in the
# repository of a an ancestor calculation.
_retrieve_temporary_list = [
NamelistsCalculation._PREFIX + '.pdos*',
xml_path.as_posix(),
]

Expand All @@ -60,8 +59,16 @@ def define(cls, spec):
spec.default_output_node = 'output_parameters'
spec.exit_code(301, 'ERROR_NO_RETRIEVED_TEMPORARY_FOLDER',
message='The retrieved temporary folder could not be accessed.')
spec.exit_code(302, 'ERROR_OUTPUT_STDOUT_MISSING',
message='The retrieved folder did not contain the required stdout output file.')
spec.exit_code(303, 'ERROR_OUTPUT_XML_MISSING',
message='The retrieved folder did not contain the required XML file.')
spec.exit_code(310, 'ERROR_OUTPUT_STDOUT_READ',
message='The stdout output file could not be read.')
spec.exit_code(311, 'ERROR_OUTPUT_STDOUT_PARSE',
message='The stdout output file could not be parsed.')
spec.exit_code(312, 'ERROR_OUTPUT_STDOUT_INCOMPLETE',
message='The stdout output file was incomplete probably because the calculation got interrupted.')
spec.exit_code(320, 'ERROR_OUTPUT_XML_READ',
message='The XML output file could not be read.')
spec.exit_code(321, 'ERROR_OUTPUT_XML_PARSE',
Expand All @@ -72,4 +79,6 @@ def define(cls, spec):
message='The pdos_tot file could not be read from the retrieved folder.')
spec.exit_code(340, 'ERROR_PARSING_PROJECTIONS',
message='An exception was raised parsing bands and projections.')
spec.exit_code(350, 'ERROR_UNEXPECTED_PARSER_EXCEPTION',
message='The parser raised an unexpected exception: {exception}')
# yapf: enable
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