Release Process

This document aims to outline the steps needed to release the openff-evaluator on conda-forge. This should only be done with the approval of the core maintainers.

1. Update the Release History

If no PR has been submitted, create a new one to keep track of changes to the release notes only. Only the releasehistory.rst file may be edited in this PR.

Ensure that the release history file is up to date, and conforms to the below template:

X.Y.Z - Descriptive Title

This release...

New Features

* PR #X: Feature summary


* PR #Y: Fix Summary

Breaking Changes

* PR #Z: Descriptive summary of the breaking change

Migration Guide

This release contained several public API breaking changes. For the most part, these can be
remedied by the follow steps:

* A somewhat verbose guide on how users should upgrade their code given the new breaking changes.

2: Cut the Release on GitHub

To cut a new release on GitHub:

  1. Go to the Releases tab on the front page of the repo and choose Create a new release.

  2. Set the release tag using the form: X.Y.Z

  3. Added a descriptive title using the form: X.Y.Z [Descriptive Title]

  4. Ensure the This is a pre-release checkbox is ticked.

  5. Reformat the release notes from part 1) into markdown and paste into the description box.

  1. Append the following extra message above the New Features title:

A richer version of these release notes with live links to API documentation is available
on [our ReadTheDocs page](

See our [installation instructions](

Please report bugs, request features, or ask questions through our
[issue tracker](

**Please note that this is a pre-alpha release and there will still be major changes to the API
prior to a stable 1.0.0 release.**

Note - You do not need to upload any files. The source code will automatically be added as a `.tar.gz` file.

3: Trigger a New Build on Conda Forge

To trigger the build on conda-forge:

1) Create a fork of the openff-evaluator-feedstock and make the following changes to the recipe/meta.yaml file:

  1. Update the version to match the release.

  2. Set build to 0

  3. Update any dependencies in the requirements section

  4. Update the sha256 hash to the output of curl -sL{{ version }}.tar.gz | openssl sha256

  1. Open PR to merge the fork into the main feedstock:

  1. The PR title should have the format Release X.Y.Z

  2. No PR body text is needed

  3. The CI will run on this PR (~30 minutes) and attempt to build the package.

  4. If the build is successful the PR should be reviewed and merged by the feedstock maintainers.

  5. Once merged the package is built again on and uploaded to anaconda.

  1. Test the conda-forge package:

  1. conda install -c conda-forge openff-evaluator

4: Update the ReadTheDocs Build Versions

To ensure that the read the docs pages are updated:

  1. Trigger a RTD build of latest.

  2. Under the Versions tab add the new release version to the list of built versions and save.

  3. Verify the new version docs have been built and pushed correctly

  4. Under Admin | Advanced Settings: Set the new release version as Default version to display and save.