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

Suggestion: Clarify the distinction between tblite and xtb-python in the README #100

Closed
Andrew-S-Rosen opened this issue Apr 11, 2023 · 2 comments
Labels
documentation Improvements or additions to documentation

Comments

@Andrew-S-Rosen
Copy link

As noted here, apparently tblite is the preferred route in terms of using a Python interface to xtb. This, and the overall distinction between when to use xtb-python vs. tblite, should probably be added to the README to help the user out.

@awvwgk awvwgk added the documentation Improvements or additions to documentation label Apr 11, 2023
@awvwgk
Copy link
Member

awvwgk commented Apr 11, 2023

Whether my personal intent with tblite aligns with the plans for xtb-python is another question. This is a decision which should probably be made by the xtb and xtb-python maintainer teams.

ping Marcel @MtoLStoN, Marcel @marcelmbn, Albert @Albkat, Christoph @cplett, Thomas @Thomas3R, Ty @TyBalduf

@MtoLStoN
Copy link
Member

Currently, xtb-python is no longer in active development and can be seen as more or less in maintenance mode. Therefore, I agree with using tblite as the preferred route for using xtb with Python. I will clarify this in the documentation. Thank you for bringing this to our attention.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
documentation Improvements or additions to documentation
Projects
None yet
Development

No branches or pull requests

3 participants