psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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IR intensities #68

Closed dsirianni closed 3 years ago

dsirianni commented 5 years ago

Description

Will add reference implementation(s) and tutorial(?) for computing IR intensities of molecules.

What are your new additions? Please provide a brief list.

New Features
- [x] Pure-Python implementation from CCQC reference files (in ccqc/ subdir)
- [x] Psi4NumPy reference implementation using Andy's dipole derivatives

Any questions for the community?

[ ] Worth keeping initial implementation based on CCQC project after dipole derivatives verified?

Status

[x] Ready for review
[ ] Ready for merge

dgasmith commented 5 years ago

Cool! Looking forward to this.

I do not think we would like the current development files in the master branch. It is good to have them for now, but best to remove them from the history once we have the new code in place.

codecov-io commented 5 years ago

Codecov Report

Merging #68 into master will not change coverage. The diff coverage is n/a.

loriab commented 5 years ago

This depends on psi4/psi4#1382, so it'll never pass CI right now. And that PR will need to be merged to get a psi4 version tag to tell the CI to conditionall run.

dgasmith commented 3 years ago

@dsirianni FYI, I think @kcpearce is going to take crack at finishing this up.

loriab commented 3 years ago

feel free to take anything you like from vib.py in psi4

kcpearce commented 3 years ago

Can probably close this now that #104 has been merged

dgasmith commented 3 years ago

+1 thanks.