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TMP COMMIT for projwfc.x changes
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mbercx committed Jan 23, 2025
1 parent c84ef21 commit 521e34b
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Showing 5 changed files with 592 additions and 458 deletions.
11 changes: 7 additions & 4 deletions src/aiida_quantumespresso/calculations/projwfc.py
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 @@ -61,7 +60,11 @@ def define(cls, spec):
spec.exit_code(301, 'ERROR_NO_RETRIEVED_TEMPORARY_FOLDER',
message='The retrieved temporary folder could not be accessed.')
spec.exit_code(303, 'ERROR_OUTPUT_XML_MISSING',
message='The retrieved folder did not contain the required XML file.')
message='The retrieved folder did not contain the required required XML file.')
spec.exit_code(310, 'ERROR_OUTPUT_STDOUT_READ',
message='The stdout output file could not be read.')
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',
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