Update the CP2K configurator and widget so that the velocity file is optional #668
Conversation
This file contains 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
|
@MBartkowiakSTFC In #640 you suggested adding forces to the CP2K converter, I think we can do this easily, we can add this feature to the PR if you think it's a good idea. Do you have force XYZ files already? |
Please go ahead and add forces input to the CP2K converter. I will share a suitable trajectory with you. |
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Outdated suggestions cannot be applied.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.
Description of work
Added an optional XYZ configurator and updated the cp2k converter so velocity files are now optional.
Fixes
Fixes #640
To test
Run the cp2k conversion with and without a velocity file. Both should convert without issues. Check that velocities have been saved into the MDA file when a velocity file has been used.