Peter Eastman
Peter Eastman
This is a first draft of a fix for #48587, very slow performance for collision detection between large meshes. The problem comes from the algorithm used in `_collision_convex_polygon_convex_polygon()`, which scales...
- [x] I believe this to be a bug with Open Babel - [ ] This is a feature request ## Environment Information Open Babel version: 3.1.1 Operating system and...
I recently got an ARM based Mac. In trying to install DeepChem from source, I discovered that the install_deepchem_conda.sh script fails. The first problem is that DGL is only available...
This is a rough draft of the HDF5 based dataset discussed in #214. It can handle arbitrarily large datasets, even ones that are too large to fit in memory. Are...
**Describe the bug** I am trying to train a model on a large dataset with over 700,000 conformations for a diverse set of molecules. I created a dataset in extxyz...
This uses a trick suggested by @dscerutti. Low end embedded GPUs often don't support 64 bit atomic operations. As long as you don't care about the return value, it's possible...
Currently we use two random number generators: Mersenne Twister for Reference and CPU platforms, and KISS for CUDA and OpenCL. Those are fine generators, but they're no longer state of...
In the latest dev build, the errors on Mac described in #3495 seem to have disappear. We don't know why, just as we don't know why they appeared in the...
This is a followup to #3333. We made changes there that significantly improved multi-GPU performance. A major limiting factor at this point seems to be load balancing. Ideally we want...