Comments (4)
Hi @ljmartin , this is a great suggestion (and vectorizing is always a good option to speed up code). Feel free to submit a PR anytime! Thanks for contributing to this project!
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Hi @ljmartin, what is the tentative time-scale for your PR? I am planning on some updates that might affect that part of the code, and wanted to wait for the PR first. So if you are currently unable to submit it, I might just go ahead and introduce the changes you supposed. Upside: You don't need to worry about it. Downside: GitHub will not give you credit - so I just wanted to check in with you and ask what you think about it.
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Hi @hesther, thanks for the ping - yes Ill submit a PR tomorrow! I was thinking of adding a test first to make sure it does what I think it does, but Ill just test it manually before submitting.
Cheers
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Thanks! Yeah, I can add a test later- actually there aren't any tests yet (the current dummy test only loads the package) for any code yet, this is also on my todo list.
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Related Issues (19)
- Trouble while installing in Google Colab HOT 5
- import model HOT 2
- Git tag or pypi release HOT 10
- Stochastic results HOT 1
- Package versions not included in environment.yml file HOT 3
- When viewing aligned conformations how to select the best aligned? HOT 2
- Fails to install HOT 4
- error when using `psi4/resp`: `Fatal Error: RHF: RHF reference is only for singlets.` HOT 3
- how to generate figure 10 HOT 2
- ML partial charges HOT 2
- Setting number of cores to use HOT 2
- substructure similarity HOT 1
- New use case - comparison of docking poses HOT 3
- Origin of Pre-Computed Co-efficients HOT 6
- conda pakage HOT 4
- Psi4 error HOT 3
- DM21 integration HOT 2
- ESP similarity formala intuition HOT 4
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