How to install this utility module

Usage

For direct usage and integrating the utility module into other plugins or codes, nomad-utility-workflows is available as a PyPI package:

pip install nomad-utility-workflows>=0.0.9

Linking to your NOMAD account

Create an account on https://nomad-lab.eu/. Store your credentials in a .env file in your working directory, at the root plugin directory for developers, or in some directory that is added to your PYTHONPATH, with the following content

NOMAD_USERNAME="MyLogin"
NOMAD_PASSWORD="MyPassWord"

and insert your username and password.

CAUTION FOR DEVELOPERS

Never push your .env file to a repository. This would expose your password.

Development

If you want to develop this module locally, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.10, or 3.11):

git clone https://github.com/FAIRmat-NFDI/nomad-utility-workflows.git
cd nomad-utility-workflows
python3.11 -m venv .pyenv
. .pyenv/bin/activate

Make sure to have pip upgraded:

pip install --upgrade pip

We recommend installing uv for fast pip installation of the packages:

pip install uv

Install the nomad-lab package:

uv pip install '.[dev]'

The plugin is still under development. If you would like to contribute, install the package in editable mode (with the added -e flag):

uv pip install -e '.[dev]'

Run the tests

You can run locally the tests:

python -m pytest -sv tests

where the -s and -v options toggle the output verbosity.

Our CI/CD pipeline produces a more comprehensive test report using the pytest-cov package. You can generate a local coverage report:

uv pip install pytest-cov
python -m pytest --cov=src tests

Run linting and auto-formatting

We use Ruff for linting and formatting the code. Ruff auto-formatting is also a part of the GitHub workflow actions. You can run locally:

ruff check .
ruff format . --check

Debugging

For interactive debugging of the tests, use pytest with the --pdb flag. We recommend using an IDE for debugging, e.g., VSCode. If that is the case, add the following snippet to your .vscode/launch.json:

{
  "configurations": [
      {
        "name": "<descriptive tag>",
        "type": "debugpy",
        "request": "launch",
        "cwd": "${workspaceFolder}",
        "program": "${workspaceFolder}/.pyenv/bin/pytest",
        "justMyCode": true,
        "env": {
            "_PYTEST_RAISE": "1"
        },
        "args": [
            "-sv",
            "--pdb",
            "<path-to-plugin-tests>",
        ]
    }
  ]
}

where <path-to-plugin-tests> must be changed to the local path to the test module to be debugged.

The settings configuration file .vscode/settings.json automatically applies the linting and formatting upon saving the modified file.

Documentation on Github pages

To view the documentation locally, install the related packages using:

uv pip install -r requirements_docs.txt

Run the documentation server:

mkdocs serve

Test Notebooks

To run the test notebooks, create a jupyter kernel using your venv:

python -m ipykernel install --user --name=nomad_utility_workflows