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

update functions + test crest version 3 #6

Merged
merged 25 commits into from
Nov 9, 2024
Merged

update functions + test crest version 3 #6

merged 25 commits into from
Nov 9, 2024

Conversation

Zhaoli2042
Copy link
Collaborator

updated python functions for YARP-xTB/DFT, Zhao's latest code

  1. generalized calculator class for xTB/CREST/Pysis/GSM/ORCA/Gaussian
  2. calling calculator becomes a short block of code, better readability
  3. mix-basis set method for accelerating DFT calculations
  4. updated crest from 2 to 3 (just for the functions in pyTEST folder) and for github workflow/pytest
  5. restartable DFT calculations

@Zhaoli2042 Zhaoli2042 merged commit f0055d8 into Savoie-Research-Group:master Nov 9, 2024
1 check passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@Zhaoli2042