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

Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc #2324

Open
samblau opened this issue Jul 2, 2024 · 1 comment
Open

Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc #2324

samblau opened this issue Jul 2, 2024 · 1 comment
Labels
NewtonNet Q-Chem

Comments

@samblau
Copy link
Contributor

samblau commented Jul 2, 2024

What would you like to report?

Mostly a note to myself/Andrew to take care of this at some point - for both NewtonNet and Q-Chem (and really this is a general recipe), quasi_irc_job should be using the perturbation based method that Evan implemented. The old quasi_irc_job that involves nested jobs should be removed.
@Andrew-S-Rosen
Copy link
Member

Andrew-S-Rosen commented Jul 24, 2024 •
edited
Loading

Down with nested jobs! 🔥

@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Jul 29, 2024
Merged
Andrew-S-Rosen added a commit that referenced this issue Jul 29, 2024
@Andrew-S-Rosen @pre-commit-ci
Streamline quasi-IRC handling (#2373)
ecbc1d0 
Addresses #2324.

- Removes the old `quasi_irc_job` from Q-Chem
- Renames `quasi_irc_perturb_job` to `quasi_irc_job`

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
NewtonNet Q-Chem
Milestone
No milestone
Development

No branches or pull requests
2 participants
@samblau @Andrew-S-Rosen