-
Notifications
You must be signed in to change notification settings - Fork 15
Extend QE Parser to Handle NMR and EFG Output from QE-GIPAW #295
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Open
cecizag
wants to merge
74
commits into
nomad-coe:develop
Choose a base branch
from
exactlab:parser_qe_nmr
base: develop
Could not load branches
Branch not found: {{ refName }}
Loading
Could not load tags
Nothing to show
Loading
Are you sure you want to change the base?
Some commits from the old base branch may be removed from the timeline,
and old review comments may become outdated.
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.