install-mdanalysis

Action to install MDAnalysis

Basic usage

See the action.yaml for all inputs.

Examples:

The below workflow installs the develop version of MDAnalysis and MDAnalysisTests, using pip.

steps:
- uses: actions/checkout@v3

- uses: actions/setup-python@v4
  with:
    python-version: 3.9

- uses: MDAnalysis/install-mdanalysis@main
  id: install-mdanalysis
  with:
    version: develop
    install-tests: true
    installer: pip
    shell: bash

- name: Check MDAnalysis version
  shell: bash
  run: |
    echo "MDAnalysis version: ${{ steps.install-mdanalysis.outputs.installed-version }}

Alternatively, you could use conda to install version 2.1.0:

steps:
- uses: actions/checkout@v3

- name: Install conda Python 3.9
  uses: conda-incubator/setup-miniconda@v2
  with:
  python-version: 3.9
  add-pip-as-python-dependency: true
  architecture: x64
  mamba-version: "*"
  channels: conda-forge, defaults
  auto-update-conda: true
  show-channel-urls: true

- uses: MDAnalysis/install-mdanalysis@main
  id: install-mdanalysis
  with:
    version: "2.1.0"
    install-tests: true
    installer: conda  # or mamba
    shell: bash -l {0}

- name: Check MDAnalysis version
  shell: bash
  run: |
    echo "MDAnalysis version: ${{ steps.install-mdanalysis.outputs.installed-version }}

Options

• version: this can be
  • "develop": this will pull the develop branch from GitHub
  • "latest": this will install the most recent release
  • "2.0.0" or a similar release number
• install-tests: true or false. Whether or not to install MDAnalysisTests
• installer: this can be "conda", "mamba", or "pip". The conda environments and Python should already be set up prior to installing.
• shell: We highly recommend using the login shell "bash -l {0}" if you are using a conda environment, and "bash" otherwise.

Notes:

• Cycling this action while using pip and conda to repeatedly uninstall or reinstall MDAnalysis may lead to undefined behaviour. It is highly encouraged to keep Python environments separate between jobs to avoid this kind of issue.