NOMAD CAMELS Plugin

Plugin for HDF5 (.nxs) files coming from NOMAD CAMELS.

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

Adding this plugin to NOMAD

Currently, NOMAD has two distinct flavors that are relevant depending on your role as an user:

1. A NOMAD Oasis: any user with a NOMAD Oasis instance.
2. Local NOMAD installation and the source code of NOMAD: internal developers.

Adding this plugin in your NOMAD Oasis

Read the NOMAD plugin documentation for all details on how to deploy the plugin on your NOMAD instance.

Adding this plugin in your local NOMAD installation and the source code of NOMAD

Modify the text file under /nomad/default_plugins.txt and add:

<other-content-in-default_plugins.txt>
nomad-parser-plugins-camels-files==x.y.z

where x.y.z represents the released version of this plugin.

Then, go to your NOMAD folder, activate your NOMAD virtual environment and run:

deactivate
cd <route-to-NOMAD-folder>/nomad
source .pyenv/bin/activate
./scripts/setup_dev_env.sh

Alternatively and only valid for your local NOMAD installation, you can modify nomad.yaml to include this plugin, see NOMAD Oasis - Install 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-parser-plugins-camels-files-0.1.0

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

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.

Main contributors

Name	E-mail
Alexander Fuchs	[email protected]