Zane Beckwith

icon indicating an email [email protected]

icon company @sandbox-quantum icon location Durham, NC icon location i want to be instamatic, i want to be a frozen pea

Results 6 comments of Zane Beckwith

Include issues when attempting to compile on Raspbian.

Agreed with drbild's responses above. Also, another place for guidance on building required libraries for this project is in the `.travis` directory, if that helps

Improve tests

These should also run our `examples`, to serve as integration and regression tests.

Improve tests

PR #38 added tests that exercise the basic serialization code, and run our examples as integration tests. Better, fuzzed (perhaps property-based) tests remain TODO, though

Clarification on why vacuum simulation needed for hydration free energy

Thanks @Lnaden, I appreciate you taking the time to help! And sorry for the long delay on my response!

Torch problems when using NNPOps with Openmm-ML

Ah, that's great to hear! Apologies, I thought that fix was in the current version I'll eagerly await the new release Thanks!

Torch problems when using NNPOps with Openmm-ML

@raimis yes, this fixed it! And it is significantly faster (at least 10x) than the torchani version, that's awesome! Thank you! It's still 10-50x slower than OpenFF for some simple...