Go to the github project page https://github.com/nomad-coe/nomad-parser-plugin-example, hit fork (and leave a star, thanks!). Maybe you want to rename the project while forking!
Follow the github instructions. The URL and directory depends on your user name or organization and the project name you choose. But, it should look somewhat like this:
git clone [email protected]:markus1978/my-nomad-schema.git
cd my-nomad-schema
You should create a virtual environment. You will need the nomad-lab
package (and pytest
).
You need at least Python 3.9.
python3 -m venv .pyenv
source .pyenv/bin/activate
pip install --upgrade pip
pip install '.[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
). Follow the instructions
in requirements.txt
.
Make sure the current directory is in your path:
export PYTHONPATH=.
You can run automated tests with pytest
:
pytest -svx tests
ruff check .
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 .
You can parse an example archive that uses the schema with nomad
(installed via nomad-lab
Python package):
nomad parse tests/data/test.example-format.txt --show-archive
You can now start to develop you schema. Here are a few things that you might want to change:
- The metadata in
nomad_plugin.yaml
. - The name of the Python package
nomadparserexample
. If you want to define multiple plugins, you can nest packages. - The name of the example parser
ExampleParser
and the schema definitions it might define. - When you change module and class names, make sure to update the
nomad_plugin.yaml
accordingly.
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-schema-plugin-example-1.0.tar.gz
Read more about python packages, pyproject.toml
, and how to upload packages to PyPI
on the PyPI documentation.
To learn more about plugins, how to add them to an Oasis, how to publish them, read our documentation on plugins: https://nomad-lab.eu/docs/plugins/plugins.html.