openmm / openmm-wheels

OpenMM: A High Performance Molecular Dynamics Library

Introduction

OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.

Getting Help

Need Help? Check out the documentation and discussion forums.

openmm-wheels's Issues

Setup Publishing from CI?

I know that we will want to manually test the wheels, but we might want to setup a CI action that can publish the wheels post merge or something after we test the wheels, see:

https://docs.pypi.org/trusted-publishers/

for more info

Need a new release of delocate for osx-arm64 wheels

upload failures

@isuruf it looks like all of the failure in CI are due to duplicate assets, does that mean we need more unique file names? or does it mean that our matrix needs to be trimmed down? I know on conda-forge these would all be separate packages but on pypi they seem to consolidate. As long as its okay that its kinda a race on who wins, and that it would be way more effort than its worth to trim down the matrix, then I am fine with that but I just want to make sure I understand whats going on.

I wanted to set the upload action to allow failures if the upload failures are okay, but I am guessing that .github/workflows/conda-build.yml is created dynamically when the repo is re-rendered, so it would have to be modified post rendering.