Skip to content
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

fix the bug for parsing stresses and forces from restart md output #73

Merged
merged 1 commit into from
Aug 26, 2024

Conversation

robinzyb
Copy link
Owner

the stresses and forces of first structures is calculated again in cp2k md restart output.
however the structure is not included in the -pos- file.
The first stresses and forces must be excluded to be consistent with the frame number.

@robinzyb robinzyb added the Bug-Fix PR label for release label Aug 26, 2024
@robinzyb robinzyb merged commit 5688fd7 into main Aug 26, 2024
9 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Bug-Fix PR label for release
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant