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Introduction

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

Releases

The general procedure to releasing mdgo comprises the following steps:

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

Initial setup

Install some conda tools first:

conda install --yes conda-build anaconda-client
conda config --add channels matsci

Mdgo uses invoke to automate releases. You will also need sphinx. Install these using:

pip install --upgrade invoke sphinx

For 2018, we will release both py27 and py37 versions of mdgo. Create environments for py37 using conda:

conda create --yes -n py37 python=3.7

For each env, install required packages followed by dev install for mdgo:

conda activate py37
pip install -r requirements.txt
pip install -r requirements-optional.txt
python setup.py develop

Add your PyPI username and password and GITHUB_RELEASE_TOKEN into your environment:

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

You may want to add these to your .bash_profile to avoid having to type these each time.

Machine-specific issues

The above instructions are general, but there are some known issues that are machine-specific:

  • It can be useful to pip install --upgrade pip twine setuptools (this may be necessary if there are authentication errors when connecting to PyPI).

Doing the release

Ensure appropriate environment variables are set including DISCOURSE_API_USERNAME, DISCOURSE_API_KEY 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 py37
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 py37
invoke release --nodoc
invoke update-doc
conda deactivate
python setup.py develop

Double check that the releases are properly done on Pypi. If you are releasing on a Mac, you should see a mdgo.version.tar.gz and two wheels (Py37 and P). There will be a py37 wheel for Windows that is generated by Appveyor.

Materials.sh

Fork and clone the materials.sh. This repo contains the conda skeletons to build the conda versions for various matsci codes on the Anaconda matsci channel.

The first time this is run, you may need to pip install beautifulsoup4.

If you doing this for the first time, make sure conda-build and anaconda-client are installed:

conda install --yes conda-build anaconda-client

Update the mdgo meta.yaml:

invoke update-pypi mdgo

Build the mac versions manually:

invoke build-conda mdgo

Commit and push to repo, which will build the Linux and Windows versions.

Check that the matsci channel versions are properly updated.