openmm-wheels

Repository to build wheels for openmm.

We are using github actions to build wheels. Wheels are found in the github actions artifacts section and when a release is made in this github repo, wheels are uploaded to the release as well.

Use ./rerender.sh to rerender this feedstock

There are two wheels for each platform. Eg: for linux

• OpenMM-8.1.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
• openmm_cuda-8.1.1.12-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

The first wheel contains all files except the CUDA plugins and the second wheel contains all the CUDA plugins.

When uploaded to PyPI, these wheels can be installed with

pip install openmm[cuda12]

or

pip install openmm[cuda11.2]

or

pip install openmm[cuda11.8]

To install without the CUDA plugins,

pip install openmm

Release process

1. Change version and git_rev in recipe/meta.yaml.
2. Update for new python/cuda versions. See next section.
3. Run ./rerender.sh.
4. Make a PR and merge once CI passes.
5. Make a release in this github repo and wait for CI to upload wheels. eg: v8.1.1-0.
6. Download the wheels using ./download_wheels.sh v8.1.1-0.
7. Optionally test the wheels.
8. Upload the wheels using twine upload dist.

Building for new python versions and cuda versions

1. Copy the migration file for python/cuda from conda-forge/openmm-feedstock For eg: python 3.12 migration
2. Run ./rerender.sh.
3. Make a new release in the github repo. eg: v8.1.1-1.
4. Follow steps 6, 7, 8 as above.

Building downstream libraries as wheels

To get downstream packages as wheels, we need to do the following,

1. Get a conda-forge feedstock up and running.
2. Copy the feedstock into a new repo for wheel changes
3. Copy recipe/build_openmm*, conda-forge.yml, recipe/conda_build_config.yaml, rerender.sh, download_wheels.sh from this repo.
4. Copy the dependencies in recipe/meta.yaml's build indicated by # START WHEEL CHANGES.
5. Make sure host in recipe/meta.yaml has no C++ shared dependencies on Linux. To be compatible with manylinux spec, we need to build C++ shared libraries in recipe/build_openmm.sh.
6. If there are CUDA specific plugins, then we need to provide a separate python wheel like openmm-cuda. See recipe/0001-wheels.patch for how to do that.
7. Edit recipe/build_openmm.sh to update the lists of headers, libraries to include in each wheel.