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Autodesk / molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization
http://moldesign.bionano.autodesk.com
Apache License 2.0
165 stars 37 forks source link

Psi 4 integration #170

Open obrien951 opened 7 years ago

obrien951 commented 7 years ago

Cumulative work on the MDT PSI4 interface. Be advised to find commits from multiple branches. Handles optimizations, energies, one-electron properties, and plotting of normal mode displacement vectors.

CLAassistant commented 7 years ago

CLA assistant check
Thank you for your submission, we really appreciate it. Like many open source projects, we ask that you all sign our Contributor License Agreement before we can accept your contribution.
1 out of 3 committers have signed the CLA.

:white_check_mark: avirshup
:x: Joseph O'Brien
:x: obrien951

Joseph O'Brien seems not to be a GitHub user. You need a GitHub account to be able to sign the CLA. If you have already a GitHub account, please add the email address used for this commit to your account.
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avirshup commented 7 years ago

Hey @obrien951 and @loriab - Huge apologies for not getting to this yet. @ktbolt and I are working through getting a working version of MDT 0.8 out into the wild, and this will be coming up shortly afterwards.

loriab commented 7 years ago

I'm behind on this too. Good luck with MKL 0.8 prep.

avirshup commented 7 years ago

@obrien951 - I'm FINALLY taking a look at this. And it looks good! I'm making a few changes to update it for the most recent version of the code (mostly just changed import paths).

One more thing before it gets merged - can you agree to the contributor agreement here? It gives us permission to integrate the code into the project and manage it as part of the codebase.

loriab commented 6 years ago

Hi Aaron, glad to see how much this has come along since I last checked the repo!

Sorry about the CLA. I watched Joe do the agreement process, but it must not have gone through. But I see now that you force pushed to master, perhaps, or something that has confounded this PR's history? Is the thing to do to start from a current master, cherry-pick over @obrien951's commits (should preserve author info), then submit a new PR, trying the CLA again?

An update on the Psi side, All of Joe's changes are at the bottom of https://github.com/psi4/psi4/pull/834, which additionally makes a lot more vibrational analysis info available for your taking.

Look forward to seeing you next week!