nomad-catalysis
This is a NOMAD plugin for heterogeneous catalysis data. You can find the full documentation here. For some default information about NOMAD plugins see below.
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 3.11.
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-catalysis-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 MIT_ license, "nomad-catalysis" is free and open source software.
How to cite this work
Schumann, J., Näsström, H., NOMAD Catalysis Plugin (all versions) [Computer software]. https://doi.org/10.5281/zenodo.17534066
Main contributors
| Name | |
|---|---|
| Hampus Näsström | |
| Julia Schumann |
1 maintainer
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