omnia-md/conda-dev-recipes

The development recipes here create conda packages for scientific and numerical software components associated with the Omnia project. The packages built from these recipes are shared with the community on anaconda.org.

These are development recipes for building packages from the bleeding-edge latest source versions of selected packages.

Packages are built daily by Azure's Schedules.

To install a development package, use

conda install -c conda-forge -c omnia-dev -c omnia <package_name>

You can use channel labels to request a specific variant, like CUDA versions. For example, for CUDA 11.0:

conda install -c conda-forge -c omnia-dev/label/cuda110 -c omnia openmm

Default CUDA version is currently 11.0

Build matrix

Python packages are built against:

• Python 3.6, 3.7, 3.8, 3.9
• CUDA 8.0, 9.0, 9.1, 9.2, 10.0, 10.1, 10.2, 11.0
• Linux-64, MacOS, Windows

Adding new Python versions

To add a new Python version:

• Edit .conda_configs/gen_confs.py to extend PYTHONS with the new Python version
• Re-run gen_confs.py to generate new YAML files
• Commit the new YAML files to the repository
• Update this README.md with the newly supported Python versions
• Edit YAML files in .azure-pipelines/ to extend build matrix with new Python version
• Edit conda_build_config.yaml to add Python version to the python: tag

Building the packages

The recipes here are automatically built using Azure DevOps for all platforms. For linux, we use a modified Conda-forge Linux Anvil to ensure that the packages are fully compatible across multiple linux distributions and versions. These images are maintained in omnia-md/cf-docker-images.

To build a package yourself, run conda build <package_name>, or ./conda-build-all ./* to build multiple packages across each of the supported Python/Numpy configurations.

Conda-build-all additional flags

The conda-build-all script supports certain flags and modifications to the meta.yaml files to help control the build environment.

• meta.yaml extra: include_omnia_label {str}: Allows specifying a specific tag in the Omnia channel to check the package for dependencies and building against.
• meta.yaml extra: scheduled: {bool}: Flags a recipe to be built in the nightly builds, but will always upload to the omnia-dev channel
• meta.yaml extra: force_upload {bool}: Forces the built recipes to be uploaded, even if they already exist on omnia (normally pre-existing blocks a build)