Development¶

We welcome any suggestions and contributions to this project. Please visit our GitHub repository to report issues or submit pull requests.

Setup¶

1. Clone the repo¶

git clone https://github.com/jla-gardner/load-atoms
cd load-atoms

2. Install dependencies.¶

It is highly recommended that you use a virtual environment to develop this project. Using conda, you can do:

conda create -n load-atoms python=3.10 -y
conda activate load-atoms

Once you’ve created a virtual environment, you can pip install this package, together with the necessary development tools, in a local and editable mode using:

pip install -e ".[dev]"

This project uses the ruff code formatter. If you are using VSCode, installing the ruff extension, and adding the following to your .vscode/settings.json file will enable automatic formatting on save:

{
    ...
    "[python]": {
        "editor.codeActionsOnSave": {
            "source.organizeImports": "explicit"
        },
        "editor.formatOnSave": true,
        "editor.defaultFormatter": "charliermarsh.ruff"
    },
    ...
}

3. Test your installation.¶

pytest

Codebase¶

For an ad-hoc guide to the internal (i.e. non-user-facing) codebase, see: