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PhCalculation: add symmetry related exit codes #1017

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merged 9 commits into from
Mar 27, 2024
+229 −1
Merged

PhCalculation: add symmetry related exit codes #1017

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0003a3b
`PhCalculation`: add symmetry related exit codes
bastonero Mar 25, 2024
83375c9
Update src/aiida_quantumespresso/calculations/ph.py
bastonero Mar 27, 2024
addb8eb
Fix pre-commit
bastonero Mar 27, 2024
3c1f982
`PhCalculation`: add symmetry related exit codes
bastonero Mar 25, 2024
071fd3a
Update src/aiida_quantumespresso/calculations/ph.py
bastonero Mar 27, 2024
10a88e4
Fix pre-commit
bastonero Mar 27, 2024
aa456ff
Fix line
bastonero Mar 27, 2024
3ce5821
Merge branch 'ph/exit-codes' of https://github.com/bastonero/aiida-qu…
bastonero Mar 27, 2024
29a6b12
Fix `ibrav` with correct `
bastonero Mar 27, 2024
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Fix pre-commit
@bastonero
bastonero committed Mar 27, 2024
commit addb8eb457f158e93a8e216aa679e6c9e488f232
3 changes: 2 additions & 1 deletion src/aiida_quantumespresso/calculations/ph.py
View file
Original file line number Diff line number Diff line change
@@ -73,7 +73,8 @@ def define(cls, spec):
spec.exit_code(350, 'ERROR_UNEXPECTED_PARSER_EXCEPTION',
message='The parser raised an unexpected exception: {exception}')
spec.exit_code(360, 'ERROR_INCOMPATIBLE_FFT_GRID',
message='The FFT grid is incompatible with the detected symmetries. Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.')
message='The FFT grid is incompatible with the detected symmetries. Try using the lattice-specific '
'`ibrav` != 0 in the parent `pw.x` calculation.')
spec.exit_code(361, 'ERROR_WRONG_REPRESENTATION',
message=('The representation found seems to be wrong according to the detected symmetries. '
'Try using the correct ibrav.'))
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This one too please ^^

Suggested change
'Try using the correct ibrav.'))
'Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.'))

Unchanged files with check annotations Beta

View file
src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py
hubbard_structure = HubbardStructureData.from_structure(structure)
if is_intersite_hubbard(orig_structure.hubbard):
raise NotImplementedError('Intersite Hubbard parameters are not yet supported.')

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.8) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.9) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.10) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.11) 

Intersite Hubbard parameters are not yet supported.
for parameter in orig_structure.hubbard.parameters:
hubbard_structure.initialize_onsites_hubbard(