Extend QE Parser to Handle NMR and EFG Output from QE-GIPAW#295
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cecizag wants to merge 74 commits intonomad-coe:developfrom
Open
Extend QE Parser to Handle NMR and EFG Output from QE-GIPAW#295cecizag wants to merge 74 commits intonomad-coe:developfrom
cecizag wants to merge 74 commits intonomad-coe:developfrom
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This PR introduces support for parsing NMR and EFG data from QE-GIPAW output files in the Quantum ESPRESSO parser. The implementation uses
child_archives, as previously discussed with Andrea Albino and @Sathya-S3.At the time of development, the Quantum ESPRESSO parser did not yet include
get_mainfile_keysor support forchild_archives, so I implemented this functionality independently in my fork.However, I recently noticed that
child_archivessupport has since been added by @ladinesa. I’d like to align this PR with the recent changes to avoid conflicts and ensure both implementations work correctly.Since I haven’t yet managed to trigger the new
child_archiveslogic in a test upload, I’d appreciate input from the team to coordinate the merge and clarify how best to integrate both approaches.Looking forward to your feedback.