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

update_spahm-b #47

Open
YAY-C opened this issue May 7, 2024 · 2 comments · May be fixed by #50
Open

update_spahm-b #47

YAY-C opened this issue May 7, 2024 · 2 comments · May be fixed by #50
Assignees

Comments

@YAY-C
Copy link
Contributor

YAY-C commented May 7, 2024

There are a few changes I would like to PR:

  • optional argument to use the same basis (CC.bas) for all atom-pairs
  • changes to generate representations for a single element-type in a structure
  • ecp argument for CLI parser

then I also have various some implementations for a better atom-pair bagging for global spahm-b, but these are not totally worked out yet

Is it ok if I included these changes in the same PR or do you want me to split

@briling
Copy link
Contributor

briling commented May 7, 2024

I think ecp should be together with other ecp changes. The other two are fine together if they're in separate commits

@YAY-C
Copy link
Contributor Author

YAY-C commented May 10, 2024

Ecp related changes are now at #48

This was referenced May 14, 2024
@YAY-C YAY-C linked a pull request May 14, 2024 that will close this issue
5 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants