[DNM] Try adding fast psi4 integration test #236
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
j-wags
changed the title
|
This PR is now in a functional state, but should NOT be merged in its current form as it will obliterate the other testing - We'll want to decide how to integrate this into the testing suite (Josh M mentioned having this be a "slow nightly" test, which I think would be a good idea). |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This adds a fast (~3 minute) bespokefit job using psi4. It uses a torsion scan step of 90 degrees, GAU_LOOSE convergence criteria, and HF STO-3G. (for some reason a scan step of 120 works poorly, but something like 150 may work better?)