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.

Sign up for GitHub

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

Jump to bottom

cp2k 2023 changes its output format #507

Closed
singlebook opened this issue Jul 25, 2023 · 0 comments · Fixed by #533
Closed

cp2k 2023 changes its output format #507

singlebook opened this issue Jul 25, 2023 · 0 comments · Fixed by #533
Labels
bug Something isn't working cp2k help wanted Extra attention is needed

Comments

@singlebook
Copy link

The command to find the coord key information in handling the output file of CP2K by dpdata is using if "Atom Kind Element" in ii: These words are separated by two spaces. In the 2023 version of CP2K, these three words are reduced to one space, causing dpdata to be unable to process the output files of the 2023 version of CP2K. This needs to be manually modified.
@singlebook singlebook added the bug Something isn't working label Jul 25, 2023
@njzjz njzjz added the help wanted Extra attention is needed label Jul 25, 2023
@link89 link89 mentioned this issue Sep 4, 2023
Merged
@njzjz njzjz linked a pull request Sep 4, 2023 that will close this issue
fix cp2k 2023 output #533
Merged
wanghan-iapcm pushed a commit that referenced this issue Sep 6, 2023
@link89 @pre-commit-ci
fix cp2k 2023 output (#533)
ec7985b 
fix #508,
#507

---------

Signed-off-by: link89 <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@njzjz njzjz closed this as completed Sep 6, 2023
@njzjz njzjz added the cp2k label Nov 5, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working cp2k help wanted Extra attention is needed
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

fix cp2k 2023 output link89/dpdata
2 participants
@singlebook @njzjz