Implement a calculator based on dftbplus_ptools#3
Draft
jubich wants to merge 1 commit intodftbplus:mainfrom
Draft
Implement a calculator based on dftbplus_ptools#3jubich wants to merge 1 commit intodftbplus:mainfrom
jubich wants to merge 1 commit intodftbplus:mainfrom
Conversation
awvwgk
reviewed
Aug 1, 2022
| numpy | ||
| ase | ||
| hsd | ||
| dftbplus-ptools |
Member
There was a problem hiding this comment.
This dependency should be described in the README installation instructions.
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
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This will change the calculator to use the "dftbplus_ptools" and provide a backward compatible so-called "legacy calculator" to replace the one currently used by ASE.
Before implementation: