This is a short guide to setup a dev environment for mols2grid.
- Install uv
- Create a new environment and install:
uv sync --python 3.11
We use poethepoet to define tasks to run in development environments. You can run all of the checks detailed below using the command
uv run poe check
You can also get a list of available checks with:
uv run poe --help
a. Running tests
To run the test suite, simply execute:
uv run poe tests
You can select/skip the UI testing by specifying the webdriver mark in the pytest
command: -m webdriver to select UI tests only, or -m "not webdriver" to skip them.
b. Building the documentation
Building the HTML files for the documentation and tutorials can be done with the following command:
uv run poe docs
You can then open the docs/_build/html/index.html file with your browser to navigate the docs and
see any changes that you've made.
If you're adding a new module, you will need to update some .rst files in the docs/api/
folder.
You will find the tutorials notebooks in the docs/notebooks/ section. These are Jupyter-notebook
files with a twist for Markdown cells: you can use the
MyST syntax
to format the content. See the Authoring section
for more details.
c. Code formatting and linting
You can check if your code complies with our code style standards with the following command:
uv run poe style-check
You can automatically format your changes to match with the style used in this project, as well as fixing any lint errors (unused imports, type annotations...etc.) with the following command:
uv run poe style-fix
Making a pull request will automatically run the tests and documentation build for you.
Don't forget to update the CHANGELOG.md file with your changes.
For versioning, you'll have to update both package.json and mols2grid/_version.py
files.
The build and deployment process is run automatically when making a release on
GitHub.
To make a prerelease, bump the versions accordingly (X.Y.Z-rc1 format) and run
the build GitHub Action manually.