Activate handling of GTH-SOC PP in Sirius#4363
Merged
juerghutter merged 7 commits intocp2k:masterfrom Aug 14, 2025
Merged
Conversation
BelizSertcan
pushed a commit
to BelizSertcan/cp2k
that referenced
this pull request
Nov 24, 2025
Enable SOC in Sirius calculations using GTH PP format. Updates Atom code conversion of GTH SOC enabled PP to UPF format. Basic tests pass, but extended testing and cross validation still needed.
BelizSertcan
pushed a commit
to BelizSertcan/cp2k
that referenced
this pull request
Feb 5, 2026
Enable SOC in Sirius calculations using GTH PP format. Updates Atom code conversion of GTH SOC enabled PP to UPF format. Basic tests pass, but extended testing and cross validation still needed.
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
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Full testing pending.