Danny Diaz
Danny Diaz
Just started using PyTorch-rocm. And import PyTorch is indeed very slow.
Yeah I agree with you on the design difference. Good luck writing your thesis! As for the python interface, Ill think about it some more and then comment here. One...
So in proteins, cations are listed as HETATMs. I have yet to encounter a protein where they are not. And if they are not listed as HETATMs in a protein,...
shoot me an email whenever you would like to discuss a collaboration. I am really interested in addressing cations with eem.
how did your thesis submission go? Did you ever figure out a solution for calculating partial charges with metals? At least alkali and alkali earth metals?
Here is my timing code if you would like to see for yourself.
I fixed the bindings for this. I will submit a PR to close this issue. I have yet to rethink the bindings. This is just a patch so the current...
I was getting ready to respond to you and then I saw your latest response. I was deep into refactoring the code to move to char * last week but...
Thanks for finding some time to look into how we would do this refactoring. I dont understand why `AAA` and `AAB` would be merged with `char[4]`?
Hi Simon, Thanks for working on this. I have been swamped but will have bandwidth in the next two weeks to review your changes and provide you some feedback! To...