Peter Eastman
Peter Eastman
To be able to create PyPI packages, there are some issues we need to resolve which will probably involve changes to code or build scripts. This issue is to discuss...
`install_dependencies.sh` pins OpenMM to 7.5.1. That's an old release that isn't supported anymore. Could it be updated to the latest release, or alternatively could the pin be removed? I don't...
This is the first piece of #26. It isn't fully tested yet, but I think it's ready for a first round of comments. I created a mechanism for passing arguments...
I want to implement some physics based priors. An example would be a Coulomb interaction based on pre-computed partial charges that are stored in the dataset. `BasePrior.forward()` is supposed to...
I have a model created with TorchMD-Net. I want to use it for running a simulation in OpenMM. That involves compiling to TorchScript, saving to a file, and loading it...
### Godot version 4.0 dev ### System information Mac OS 12.4 ### Issue description The collision test project at https://github.com/Malcolmnixon/PhysicsCollisionTest occasionally misses collisions when the moving body is concave. I've...
When running VkFFT under [Intel's OpenCL for CPUs](https://www.intel.com/content/www/us/en/developer/tools/opencl-cpu-runtime/overview.html), I find that it gives very large errors. The results aren't totally wrong, but the accuracy is much worse than I expect....
I have a kernel that fails on PoCL 4.0 but works correctly on all other OpenCL implementations. It's a very simple kernel. Its job is just to scan through an...
**Describe the bug** I am using the C API to compute forces. I first call `xtb_setVerbosity()` to mute output. With GFN2-xTB it works as expected: nothing is written to the...
While running calculations, I find that some records have their `error` field set, even though the `status` field does not indicate an error. Some are `running` and others are `waiting`....