Use fully qualified SectionProxy for MO basis_set_ref#331
Merged
Conversation
JFRudzinski
approved these changes
Feb 25, 2026
Collaborator
|
Should we replace section proxies in this same way throughout? If so can you create an issue? |
Collaborator
Author
will do 👍 |
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
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Purpose
This PR fixes
MolecularOrbitals.basis_set_refby replacing a localSectionProxytarget with a fully-qualified section path.Scope
Included
src/nomad_simulations/schema_packages/properties/molecular_orbitals.py:SectionProxy('AtomCenteredBasisSet')SectionProxy('nomad_simulations.schema_packages.basis_set.AtomCenteredBasisSet')Context & Links
Reminder: Link related issues or PRs (in the sidebar or below). Add short description for any needed context.
Reviewer Notes
Anything reviewers should pay special attention to? Trade-offs, known limitations, or areas of uncertainty.
Status
Breaking Changes
Dependencies / Blockers
Testing / Validation
How was this change validated?