https://github.com/mdanalysis/install-mdanalysis
Action to install MDAnalysis
https://github.com/mdanalysis/install-mdanalysis
Last synced: 5 months ago
JSON representation
Action to install MDAnalysis
- Host: GitHub
- URL: https://github.com/mdanalysis/install-mdanalysis
- Owner: MDAnalysis
- License: mit
- Created: 2022-08-13T03:35:39.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-06-23T18:33:59.000Z (about 2 years ago)
- Last Synced: 2025-12-16T15:20:36.272Z (6 months ago)
- Size: 15.6 KB
- Stars: 0
- Watchers: 7
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# 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.
```yaml
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:
```yaml
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.