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

Resolve compatibility issue with pyscf 2.8 #306

Merged
merged 4 commits into from
Jan 16, 2025
Merged

Resolve compatibility issue with pyscf 2.8 #306

merged 4 commits into from
Jan 16, 2025

Conversation

wxj6000
Copy link
Collaborator

@wxj6000 wxj6000 commented Jan 16, 2025

  • Add kernel() call in mp.to_cpu() for generating _eri, due to the added convergence check.
  • Relax the threshold of fxc, due to the upgrade of libxc in PySCF.

@wxj6000 wxj6000 marked this pull request as ready for review January 16, 2025 18:59
@wxj6000 wxj6000 requested a review from sunqm January 16, 2025 18:59
@sunqm sunqm merged commit 1233861 into master Jan 16, 2025
6 checks passed
@sunqm sunqm deleted the pyscf28 branch January 16, 2025 23:35
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@sunqm sunqm sunqm approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@wxj6000 @sunqm