nomad-simulation-workflow

Schema defintions and normalizer for NOMAD simulation workflows

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This nomad_ plugin was generated with Cookiecutter_ along with @nomad's cookiecutter-nomad-plugin template.

Install

You should create a virtual environment. You will need the nomad-lab package (and pytest). We recommend using Python 3.9.

python3 -m venv .pyenv
source .pyenv/bin/activate
pip install --upgrade pip
pip install -e '.[dev]' --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple

Note! Until we have an official pypi NOMAD release with the plugins functionality. Make sure to include NOMAD's internal package registry (e.g. via --index-url).

Testing

You can run automated tests with pytest:

pytest -svx tests

Run linting

ruff check .

Run auto-formatting

This is entirely optional. To add this as a check in github actions pipeline, uncomment the ruff-formatting step in ./github/workflows/actions.yaml.

ruff format .

Developing a NOMAD plugin

Follow the guide on how to develop NOMAD plugins.

Build the python package

The pyproject.toml file contains everything that is necessary to turn the project into a pip installable python package. Run the python build tool to create a package distribution:

pip install build
python -m build --sdist

You can install the package with pip:

pip install dist/nomad-simulation-workflow-0.1.0

Read more about python packages, pyproject.toml, and how to upload packages to PyPI on the PyPI documentation.

Documentation on Github pages

To deploy documentation on Github pages, make sure to enable GitHub pages via the repo settings.

To view the documentation locally, install the documentation related packages using:

pip install -r requirements_docs.txt

Run the documentation server:

mkdocs serve

Template update

We use cruft to update the project based on template changes. A cruft-update.yml is included in Github workflows to automatically check for updates and create pull requests to apply updates. Follow the instructions on how to enable Github Actions to create pull requests.

To run the check for updates locally, follow the instructions on cruft website.

License

Distributed under the terms of the Apache Software License 2.0_ license, "nomad-simulation-workflow" is free and open source software