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✨ Add the XML schema for Quantum ESPRESSO v7.3.1 pw.x #1040

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merged 4 commits into from
Sep 27, 2024
Merged

✨ Add the XML schema for Quantum ESPRESSO v7.3.1 pw.x #1040

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ca4bfad
✨ Add the XML schema for Quantum ESPRESSO v7.3.1 `pw.x`
mbercx Jul 24, 2024
97d2f75
Fix `num_of_atomic_wfc` parsing + add test
mbercx Jul 24, 2024
896e091
Actually add the test files 🤦‍♂️
mbercx Jul 29, 2024
2987c8b
Update `pytest` regression file to more compact test files
mbercx Jul 29, 2024
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4 changes: 3 additions & 1 deletion src/aiida_quantumespresso/parsers/parse_xml/parse.py
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Original file line number Diff line number Diff line change
Expand Up @@ -295,7 +295,9 @@ def parse_xml_post_6_2(xml):

num_k_points = band_structure['nks']
num_electrons = band_structure['nelec']
num_atomic_wfc = band_structure['num_of_atomic_wfc']

# In schema v240411 (QE v7.3.1), the `number_of_atomic_wfc` is moved to the `atomic_structure` tag as an attribute
num_atomic_wfc = band_structure.get('num_of_atomic_wfc', None) or outputs['atomic_structure']['@num_of_atomic_wfc']
num_bands = band_structure.get('nbnd', None)
num_bands_up = band_structure.get('nbnd_up', None)
num_bands_down = band_structure.get('nbnd_dw', None)
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