⚠️ Repository migration notice

This repository was migrated from nomad-coe/nomad-simulations to fairmat-nfdi/nomad-simulations on 2025-01-02. Existing GitHub links and clone URLs continue to work via redirects.

If you encounter any broken links or unexpected issues related to the migration, please report them.

nomad-simulations

The nomad-simulations is an open-source Python package for managing Materials Science simulation data. It is following the plugin architechture of NOMAD. This package contains a set of section definitions (Python classes) with quantities (attributes) and methods defined to automate data extraction from different simulation codes. These section definitions can be used at any prefered level by the user, they can be modified and extended, and we welcome external collaborators.

Read more in the official documentation page.

Getting started

nomad-simulations can be installed as a PyPI package using pip:

pip install nomad-simulations

Development

If you want to develop locally this package, clone the project and in the workspace folder, create a virtual environment (you can use Python 3.10, 3.11, or 3.12):

git clone https://github.com/fairmat-nfdi/nomad-simulations.git
cd nomad-simulations
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

You can also run the script to generate a local file coverage.txt with the same information:

./scripts/generate_coverage_txt.sh

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 documentation dependencies:

uv pip install -e '.[docs]'

Note: The documentation pipeline uses npx (Node Package Runner) to convert Mermaid diagrams to PNG images for better zoom functionality. Make sure you have Node.js/npm installed:

which npx  # Check if npx is available

If not installed, download Node.js from https://nodejs.org/

Run the documentation server:

mkdocs serve

Alternatively, you can run mkdocs directly with uv run without installing the dependencies:

uv run --extra docs mkdocs serve

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 script under /nomad/scripts/install_default_plugins.sh and add the path to this repository pointing to the @develop branch:

<other-content-in-install_default_plugins.sh...>
git+https://github.com/fairmat-nfdi/nomad-simulations.git@develop

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:

plugins:
  entry_points:
    include:
      - ["nomad_simulations.schema_packages:nomad_simulations_plugin"]

Note! Once you modify your nomad.yaml file adding include, all the default plugins will be disconnected, so you will need to include them as well.

How to cite this work

Pizarro, J.M., Boydas, E.B., Daelman, N., Ladines, A.N., Mohr, B. & Rudzinski, J.F., NOMAD Simulations [Computer software]. https://zenodo.org/doi/10.5281/zenodo.13838811

Main contributors

Name	E-mail	Topics	Github profiles
Dr. Nathan Daelman	nathan.daelman@physik.hu-berlin.de	DFT, Precision	@ndaelman-hu
Dr. Bernadette Mohr	mohrbern@physik.hu-berlin.de	MD, FF	@Bernadette-Mohr
Dr. José M. Pizarro	jose.pizarro@physik.hu-berlin.de	GW, DMFT, BSE	@JosePizarro3
Dr. Esma B. Boydas	esma.boydas@physik.hu-berlin.de	Quantum Chemistry	@EBB2675
Dr. Joseph F. Rudzinski (Coordinator)	joseph.rudzinski@physik.hu-berlin.de	General	@JFRudzinski

🧩 Updating the Auto-Generated Schema Docs

The schema documentation is generated directly from the NOMAD-Simulations plugin source. Until CI automation is configured, you can update the pages manually using the helper scripts in scripts/.

Prerequisites

Node.js/npm Required: The documentation pipeline uses npx to convert Mermaid diagrams to clickable, zoomable PNG images. Install Node.js from https://nodejs.org/ if you don't have it already.

Quick Start: Generate Complete Documentation

Run the complete documentation pipeline with a single command:

python scripts/generate_docs_pipeline.py

This automated pipeline will:

1. Generate standalone diagram pages with Mermaid code
2. Generate vertical schema documentation pages
3. Generate the overview index page with all sections
4. Convert all Mermaid diagrams to high-resolution PNG images
5. Replace Mermaid code blocks with clickable zoom images

The result is a fully interactive documentation site with diagrams that can be clicked to zoom 2x.

Manual Steps (Advanced)

If you prefer to run individual steps:

1. Regenerate diagrams

From the repository root:

python scripts/gen_diagrams.py

This generates standalone diagram pages (e.g., methods.diagram.md) with:

• Full-page Mermaid diagrams for better viewing/zooming
• Legend explaining relationship types
• Navigation back to the main vertical page

2. Regenerate the schema docs

python scripts/gen_docs.py \
  --pkg nomad_simulations \
  --module-prefix nomad_simulations \
  --templates-dir templates \
  --out-dir docs/schema

This will generate:

• An overview page (docs/schema/index.md) with links to all vertical domains
• Individual vertical pages (e.g., methods.md, basis.md) with:
  • Purpose and scope descriptions
  • Mermaid relationship diagrams
  • Detailed section tables with class descriptions extracted from docstrings
  • Example YAML snippets for each section

3. Convert diagrams to PNG (for click-zoom functionality)

python scripts/mermaid_to_png.py

This converts all Mermaid diagrams to high-resolution PNG images with click-to-zoom wrappers.

Interactive Diagram Features

All generated diagrams support:

• Click to zoom - Click any diagram to enlarge it 2x
• Click again to reset - Click the zoomed diagram to return to normal size
• High resolution - PNG images are generated at 2000px width with 2x scaling
• Transparent backgrounds - Diagrams blend seamlessly with your theme