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IR intensities #68

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dsirianni commented Nov 15, 2018


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?


  • Ready for review
  • Ready for merge

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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


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codecov-io commented Nov 28, 2018

Codecov Report

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


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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.

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