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NOMAD's catalysis schema plugin

Getting started

your nomad.yaml in your local installation should have this:

keycloak:
  realm_name: fairdi_nomad_test
north:
  hub_connect_ip: '172.17.0.1'
normalize:
  normalizers:
    include:
      - MetainfoNormalizer
plugins:
    include:
      - 'nomad-schema-plugin-fhi-catalysis/nomadschemacatalysis'
    options:
      nomad-schema-plugin-fhi-catalysis/nomadschemacatalysis:
        python_package: nomad_catalysis

Now this plugin works as a python package and can also be pip installed locally.

Alternatively you can export the package in the same terminal where you run NOMAD (nomad admin run appworker):

export PYTHONPATH="$PYTHONPATH:/your/path/nomad-to/nomad-schema-plugin-fhi-catalysis"

or to make this path persistent, write into the .pyenv/bin/activate file of your virtual env. Use the path of your local OS where you cloned this repo.

Fork the catalysis plugin project

Go to the github project page https://github.com/schumannj/nomad-schema-plugin-fhi-catalysis, hit fork (and leave a star, thanks!). Maybe you want to rename the project while forking!

Or fork the original plugin project

Go to the github project page https://github.com/nomad-coe/nomad-schema-plugin-example, hit fork (and leave a star, thanks!). Maybe you want to rename the project while forking!

Clone your fork

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

Install the dependencies

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 -r requirements.txt --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.

Run the tests

Make sure the current directory is in your path:

export PYTHONPATH=.

You can run automated tests with pytest:

pytest -svx tests

You can parse an example archive that uses the schema with nomad (installed via nomad-lab Python package):

nomad parse tests/data/test.archive.yaml --show-archive

Developing your schema

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 nomadschemaexample. If you want to define multiple plugins, you can nest packages.
  • The name of the example section ExampleSection. You will also want to define more than one section.
  • When you change module and class names, make sure to update the nomad_plugin.yaml accordingly.

To learn more about plugins, how to add them to an Oasis, how to publish them, read our documentation on plugins: https://nomad-lab/prod/v1/staging/docs/plugins.html