DEVELOPMENT.md

This is a short guide to setup a dev environment for mols2grid.

1. Install conda or mamba
2. Create a new environment. Python 3.7+ (prefer 3.8):

   conda env create --name mols2grid --file docs/environment.yml
   

3. Install all the package dependencies in editable mode:

   pip install -e .[dev]
   

To run tests locally:

• Install Firefox (needed for UI testing)
• Test your installation:

  pytest 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.

We use black and isort for formatting so either install the corresponding extension from your IDE or install the package with pip install black isort. The configuration is done inside the pyproject.toml file.

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.