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

Minor bug fixes, file cleanup #37

Merged
merged 5 commits into from
Jan 3, 2025
Merged

Minor bug fixes, file cleanup #37

merged 5 commits into from
Jan 3, 2025

Conversation

nlk36701
Copy link
Collaborator

No description provided.

@nlk36701 nlk36701 requested a review from sgoodlett December 31, 2024 18:02
@sgoodlett
Copy link
Collaborator

There are a few things I think need changing/looking at.

  • (molsym/molecule.py line 74) The constructor for molsym.Molecule from a Psi4 molecule requires that Psi4 be imported. Psi4 is not a MolSym dependency so there should be a check before execution for a Psi4 module. If there is none, we can just throw a helpful error message.
  • (molsym/molecule.py line 78) Move comments to the start of the function for style consistency.
  • (molsym/salcs/internal_coordinates.py line 1) Do we need to import copy if we are only using deepcopy?
  • I'm suspicious of the internal_coordinates.py code and how it deals with what we call "phase". It seems like we calculate and apply a phase 3 separate times. Once in "ic_index", once in "operate_on_ic", and once in "get_fxn_map" (line 53).
  • The new tests for Cartesian coordinate SALCs don't seem to test anything

@nlk36701
Copy link
Collaborator Author

nlk36701 commented Jan 2, 2025

I'm not sure where the tests for Cartesian coordinate salcs even came from haha. I'll remove that.
As for the IC coordinate phase stuff, it works perfectly with CMA for now but I'll take a look to see what can be cut out.

@nlk36701 nlk36701 merged commit bab8547 into NASymmetry:main Jan 3, 2025
6 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants