Fix matdyn parser column offset and ph.py parameter handling#1233
Open
LIU-Binbin wants to merge 1 commit intoaiidateam:mainfrom
Open
Fix matdyn parser column offset and ph.py parameter handling#1233LIU-Binbin wants to merge 1 commit intoaiidateam:mainfrom
LIU-Binbin wants to merge 1 commit intoaiidateam:mainfrom
Conversation
- matdyn.py: Correct k-point stride from 3 to 4 for proper frequency parsing - ph.py: Restore parameter case normalization and safe INPUTPH access
Contributor
|
This is a good point. Indeed the weights were indeed introduced in qe7.4 (https://gitlab.com/QEF/q-e/-/commit/2e4ee8f50a44aaef4d65f7a994d83fed9436aee9). However, simply changing the offset increments is not a good solution, as it would break compatibility with older QE versions where these weights are not present. I think that either the increment is choose according to the version parsed from stdout or a new logic for parsing ph frequencies should be implemented |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
1, The parser assumed 3 values per k-point line but matdyn.x outputs 4 (kx, ky, kz, weight), causing all phonon frequencies to be incorrectly parsed with a cumulative offset.
Fix: Correct k-point stride from 3 to 4 for proper frequency parsing in parse_raw_matdyn_phonon_file() in matdyn.py
Fix: