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

IR intensities #68

Open
wants to merge 3 commits into
base: master
from

Conversation

Projects
None yet
6 participants
@dsirianni
Collaborator

dsirianni commented Nov 15, 2018

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
    • Pure-Python implementation from CCQC reference files (in ccqc/ subdir)
    • 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

  • Ready for review
  • Ready for merge
@dgasmith

This comment has been minimized.

Member

dgasmith commented Nov 15, 2018

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.

loriab and others added some commits Sep 28, 2017

@dsirianni dsirianni force-pushed the dsirianni:IRintensities branch from 07b4d80 to 931e97b Nov 28, 2018

@codecov-io

This comment has been minimized.

codecov-io commented Nov 28, 2018

Codecov Report

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

@loriab

This comment has been minimized.

Member

loriab commented Nov 28, 2018

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment