Merge branch 'main' into fix/945-if-requested-do-not-produce-output-data

aiidateam · Oct 10, 2024 · 5a80c57 · 5a80c57
2 parents 14c098d + 57e7463
commit 5a80c57
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Showing 7 changed files with 3,856 additions and 10 deletions.
diff --git a/src/aiida_quantumespresso/cli/workflows/pw/base.py b/src/aiida_quantumespresso/cli/workflows/pw/base.py
@@ -42,6 +42,9 @@ def launch_workflow(
     cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')
 
     parameters = {
+        'CONTROL': {
+            'calculation': 'scf',
+        },
         'SYSTEM': {
             'ecutwfc': ecutwfc or cutoff_wfc,
             'ecutrho': ecutrho or cutoff_rho,

diff --git a/src/aiida_quantumespresso/parsers/parse_xml/parse.py b/src/aiida_quantumespresso/parsers/parse_xml/parse.py
@@ -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)

diff --git a/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_240411.xsd b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_240411.xsd