nomad-porous-materials

NOMAD plugin for porous materials

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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](#TODO: insert new URL here) 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-porous-materials-0.1.0

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

License

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