Release Process

This document aims to outline the steps needed to release the propertyestimator on omnia. 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

Bugfixes
""""""""

* 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](https://property-estimator.readthedocs.io/en/latest/releasehistory.html)

See our [installation instructions](https://property-estimator.readthedocs.io/en/latest/install.html).

Please report bugs, request features, or ask questions through our
[issue tracker](https://github.com/openforcefield/propertyestimator/issues).

**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 Omnia

To trigger the build in omnia:

1) Create branch or fork of omnia-md/conda-recipes with the following changes to propertyestimator in meta.yaml:

  1. Set git_tag to match the git release tag

  2. Update the version to match the release (this will go into the conda package name)

  3. Set build to 0

  4. Update any dependencies in the requirements section

  5. If we want to push to special rc label use extra.upload

  1. Open PR to merge branch or fork into omnia-md master:

  1. The PR title should have the format [propertyestimator] X.Y.Z (label: rc)

  2. No PR body text is needed

  3. Travis will run on this PR (~30 minutes) and attempt to build the package. Under no conditions will the package be uploaded before the PR is merged. This step is just to ensure that building doesn’t crash.

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

  5. Once merged into master the package is built again on travis, and pushed to the channel set in meta.yaml (main, beta, or rc)

  1. Test the omnia package:

  1. conda install -c omnia/label/rc propertyestimator

Note: Omnia builds take about 30 minutes to run. When you open a PR the build will run, and you can check the bottom of the travis logs for “package failed to build” listings. Some packages always fail (protons, assaytools), but propertyestimator shouldn’t be there. Ctrl-F for ``propertyestimator`` to ensure that it did build at all though.

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.