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These administration instructions are adapted from pymatgen, credit to S. P. Ong and the pymatgen dev team

Introduction

This documentation provides a guide for beep administrators. The following assumes you are using miniconda or Anaconda.

Releases

The general procedure to releasing beep comprises the following steps:

  1. Wait for all unittests to pass on CI.
  2. Update and edit change log.
  3. Release PyPI versions + doc.

Initial setup

Beep uses invoke <http://www.pyinvoke.org/>_ to automate releases. Invoke tasks are contained in tasks.py and can be performed using invoke TASK-NAME. Note that task names replace underscores '_' with hyphens '-', e. g. update_changelog -> invoke update-changelog

Create an environments for py38 using conda

conda create --yes -n py38 python=3.8

For each env, install some packages using conda followed by dev install for pymatgen

conda activate py38
git clone https://github.com/TRI-AMDD/beep
cd beep
pip install -r requirements.txt
pip install invoke twine
python setup.py develop

Add your PyPI username and password and GITHUB_RELEASE_TOKEN into your environment. Register for PyPI on pypi.org to get a username/password there. For the github token, go to github.com->Settings->Developer Settings->Personal access tokens. You should be able to click only the public_repo box for your token.

export TWINE_USERNAME=PYPIUSERNAME
export TWINE_PASSWORD=PYPIPASSWORD
export GITHUB_RELEASES_TOKEN=TOKEN_YOU_GET_FROM_GITHUB

Doing the release

Ensure appropriate environment variables are set including TWINE_USERNAME, TWINE_PASSWORD and GITHUB_RELEASES_TOKEN.

First update the change log. The autogenerated change log is simply a list of commit messages since the last version. Make sure to edit the log for brevity and to attribute significant features to appropriate developers:

conda activate py38
invoke update-changelog

Then, do the release with the following sequence of commands (you can put them in a bash script in your PATH somewhere):

conda activate py38
invoke release --notest
conda deactivate

Double check that the releases are properly done on Pypi. If you are releasing on a Mac, you should see a beep.version.tar.gz and one wheel (py38).