vectorize so3, so that I don't have to wait for 20 minutes #218
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Have you done a runtime comparison that you could share? I'm definitely open to reviewing automated tests if you'd like to add some. |
jsilter
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Apr 30, 2024
* Ensure we calculate rotatable bonds on the version of the ligand with no hydrogens. Also fix spelling of rotable -> rotatable. Closes GH-220 (@Nobody-Zhang) * Vectorize SO3 calculations. Closes PR GH-218 (@tornikeo) * Pin pytorch-lightning version. Closes GH-193 (@mikael-h-christensen) * Guard against divide by zero in torus.py. Closes GH-161 (@amorehead) * Update e3nn version to 0.5.1. Closes GH-155 (@amorehead) * Add a little more info on docker container to README.md
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Included in v1.1.2 |
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Importing
utils/so3.pytakes absolutely forever. Yes, it's a one-time call, but I don't want to suffer it when I move this every time I use this code on a fresh remote VM. So I vectorized the heaviest calculationsI tested this locally, but I don't see a
tests/directory to check this PR automatically.Also, are you guys open to me adding a few automated tests for this repo? The recent BELKA challenge on kaggle will likely generate a lot of PRs and issues, and having test suite will make approving and checking good changes lot easier.