How to get started in development¶

This is a step-by-step guide to get started with NOMAD development. You will clone all sources, set up a Python and Node.js environment, install all necessary dependencies, run the infrastructure in development mode, learn to run the test suites, and set up Visual Studio Code for NOMAD development.

This is not about working with the NOMAD Python package nomad-lab. You can find its documentation here.

Clone the sources¶

If not already done, you should clone NOMAD. If you have an account at the MPDCF Gitlab, you can clone with the SSH URL:

git clone git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-FAIR.git nomad

Otherwise, clone using the HTTPS URL:

git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR.git nomad

Then change directory to nomad

cd nomad

There are several branches in the repository. The master branch contains the latest released version, but there is also a develop (new features) and release branch (hotfixes). There are also tags for each version called vX.X.X. Check out the branch you want to work on.

git checkout develop

The development branches are protected and you should create a new branch including your changes.

git checkout -b <my-branch-name>

This branch can be pushed to the repo, and then later may be merged to the relevant branch.

Installation¶

Set up a Python environment¶

The NOMAD code currently requires Python 3.11. You should work in a Python virtual environment.

For developers using VSCode, in case you encounter any issues with breakpoints not triggering, consider upgrading to py3.12.

Pyenv¶

If your host machine has an older version installed, you can use pyenv to use Python 3.11 in parallel with your system's Python.

Virtualenv¶

Create a virtual environment. It allows you to keep NOMAD and its dependencies separate from your system's Python installation. Make sure that the virtual environment is based on Python 3.11. Use either the built-in venv module (see example) or virtualenv.

python3 -m venv .pyenv
source .pyenv/bin/activate

Conda¶

If you are a conda user, there is an equivalent, but you have to install pip and the right Python version while creating the environment.

conda create --name nomad_env pip python=3.11
conda activate nomad_env

To install libmagick for Conda, you can use (other channels might also work):

conda install -c conda-forge --name nomad_env libmagic

Upgrade pip¶

Make sure you have the most recent version of pip:

pip install --upgrade pip

Install missing system libraries (e.g. on Windows, MacOS)¶

Even though the NOMAD infrastructure is written in Python, there are C libraries required by some of our Python dependencies. Specifically, the libmagic library, which allows determining the MIME type of files, and the hdf5 library, which is essential for handling HDF5 files, must be installed on most Unix/Linux systems.

The absence of these libraries can lead to issues during installation or runtime.

For macOS:

brew install hdf5 libmagic file-formula

For Windows (pre-compiled binaries for hdf5 are included in the dependencies):

-libmagic: We include python-magic-bin as a dependency for Windows users. If you encounter an error such as NameError: name '_compressions' is not defined, try uninstalling and reinstalling the library:

pip uninstall python-magic-bin
pip install python-magic-bin

You can confirm that the magic library is correctly installed by running:

python -c "import magic"

Install NOMAD¶

The following command can be used to install NOMAD.

./scripts/setup_dev_env.sh

Installation details

Here is more detailed rundown of the installation steps.

Previous build is cleaned:

rm -rf nomad/app/static/docs
rm -rf nomad/app/static/gui
rm -rf site

We use uv to install the packages. You can install uv using pip install uv.

Next we install the nomad package itself (including all extras). The -e option will install NOMAD with symbolic links that allow you to change the code without having to reinstall after each change.

The -c flag restricts the installation of dependencies to the versions specified in the provided requirements file, ensuring that only those versions are installed.

uv pip install -e .[parsing,infrastructure,dev] -c requirements-dev.txt

Install "default" plugins. TODO: This can be removed once we have proper proper distribution

uv pip install -r requirements-plugins.txt

Next we build the documentation.

sh scripts/generate_docs_artifacts.sh
mkdocs build
mkdir -p nomad/app/static/docs
cp -r site/* nomad/app/static/docs

The NOMAD GUI requires a static .env file, which can be generated with:

python -m nomad.cli dev gui-env > gui/.env.development

This file includes some of the server details needed so that the GUI can make the initial connection properly. If, for example, you change the server address in your NOMAD configuration file, it will be necessary to regenerate this .env file. In production this file will be overridden.

In addition, you have to do some more steps to prepare your working copy to run all the tests, see below.

Run the infrastructure¶

Install Docker¶

You need to install Docker. Docker nowadays comes with Docker Compose (docker compose) built-in. Prior, you needed to install the standalone Docker Compose (docker-compose).

Run required 3rd party services¶

To run NOMAD, some 3rd party services are needed

Elasticsearch: NOMAD's search and analytics engine
MongoDB: used to store processing state
RabbitMQ: a task queue used to distribute work in a cluster

All 3rd party services should be run via docker compose (see below). Keep in mind that docker compose configures all services in a way that mirrors the configuration of the Python code in nomad/config.py and the GUI config in gui/.env.development.

The default virtual memory for Elasticsearch will likely be too low. On Linux, you can run the following command as root:

sysctl -w vm.max_map_count=262144

To set this value permanently, see here. Then you can run all services with:

cd ops/docker-compose/infrastructure
docker compose up -d elastic mongo rabbitmq
cd ../../..

If your system almost ran out of disk space, Elasticsearch enforces a read-only index block (read more), but after clearing up the disk space you need to reset it manually using the following command:

curl -XPUT -H "Content-Type: application/json" http://localhost:9200/_all/_settings -d '{"index.blocks.read_only_allow_delete": false}'

Note that the Elasticsearch service has a known problem in quickly hitting the virtual memory limits of your OS. If you experience issues with the Elasticsearch container not running correctly or crashing, try increasing the virtual memory limits as shown here.

To shut down everything, just ctrl-c the running output. If you started everything in deamon mode (-d) use:

docker compose down

Usually these services are used only by NOMAD, but sometimes you also need to check something or do some manual steps. You can access MongoDB and Elasticsearch via your preferred tools. Just make sure to use the right ports.

Run NOMAD¶

`nomad.yaml`¶

Before you run NOMAD for development purposes, you should configure it to use the test realm of our user management system. By default, NOMAD will use the fairdi_nomad_prod realm. Create a nomad.yaml file in the root folder:

keycloak:
  realm_name: fairdi_nomad_test

You might also want to exclude some of the default plugins, or only include the plugins you'll need. Especially plugins with slower start-up and import times due to instantiation of large schemas (e.g. nexus create couple thousand definitions for 70+ applications) can often be excluded:

plugins:
  exclude:
    - parsers/nexus

Note that this will lead to failing tests for the excluded plugins.

App and worker¶

NOMAD consists of the NOMAD app/API, a worker, and the GUI. You can run the app and the worker with the NOMAD CLI. These commands will run the services and display their log output. You should open them in separate shells as they run continuously. They will not watch code changes and you have to restart manually.

nomad admin run app

nomad admin run worker

Or both together in one process:

nomad admin run appworker

On MacOS you might run into multiprocessing errors. That can be solved as described here.

The app will run at port 8000 by default.

To run the worker directly with Celery, do (from the root)

celery -A nomad.processing worker -l info

If you run the GUI on its own (e.g. with the React dev server below), you also need to start the app manually. The GUI and its dependencies run on Node.js and the Yarn dependency manager. Read their documentation on how to install them for your platform.

cd gui
yarn
yarn start

Note that the current codebase requires Node.js version 20.

JupyterHub¶

NOMAD also has a built-in JupyterHub that is used to launch remote tools (e.g. Jupyter notebooks).

To run JupyterHub, some additional configuration might be necessary.

north:
  hub_connect_ip: 'host.docker.internal'
  jupyterhub_crypt_key: '<crypt key>'

On Windows system, you might have to activate further specific functionality:

north:
  hub_connect_ip: 'host.docker.internal'
  hub_connect_url: 'http://host.docker.internal:8081'
  windows: true
  jupyterhub_crypt_key: '<crypt key>'

If you are not on Linux, you need to configure how JupyterHub can reach your host network from docker containers. For Windows and MacOS you need to set hub_connect_ip to host.docker.internal. For Linux you can leave it out and use the default 172.17.0.1, unless you changed your docker configuration.
You have to generate a crypt key with openssl rand -hex 32.
You might need to install configurable-http-proxy.

The configurable-http-proxy comes as a Node.js package. See Node.js for how to install npm. The proxy can be globally installed with:

npm install -g configurable-http-proxy

JupyterHub is a separate application. You can run JuypterHub similar to the other part:

nomad admin run hub

To run JupyterHub directly, do (from the root)

jupyterhub -f nomad/jupyterhub_config.py --port 9000

Running tests¶

Backend tests¶

To run the tests some additional settings and files are necessary that are not part of the codebase.

You have to provide static files to serve the docs and NOMAD distribution:

./scripts/generate_docs_artifacts.sh
rm -rf site && mkdocs build && mv site nomad/app/static/docs

You need to have the infrastructure partially running: elastic, mongo, rabbitmq. The rest should be mocked or provided by the tests. Make sure that you do not run any worker, as they will fight for tasks in the queue. To start the infrastructure and run the tests, use:

cd ops/docker-compose/infrastructure
docker compose up -d elastic mongo rabbitmq
cd ../../..
pytest -sv tests

Note

Some of these tests will fail because a few large files are not included in the Git repository. You may ignore these for local testing, they are still checked by the CI/CD pipeline:

FAILED tests/archive/test_archive.py::test_read_springer - AttributeError: 'NoneType' object has no attribute 'seek'
FAILED tests/normalizing/test_material.py::test_material_bulk - assert None
FAILED tests/normalizing/test_system.py::test_springer_normalizer - IndexError: list index out of range

If you excluded plugins in your NOMAD config, then those tests will also fail.

We use Ruff and Mypy to maintain code quality. Additionally, we recommend installing the Ruff plugins for your code editor to streamline the process. To execute Ruff and Mypy from the command line, you can utilize the following command:

nomad dev qa --skip-tests

We use ruff as a linter and as an autoformatter. If you only want to lint your code, you can run:

ruff check .

To format your code you can run:

ruff format .

To run all tests and code QA:

nomad dev qa

This mimics the tests and checks that the GitLab CI/CD will perform.

If you are migrating an old merge request to a formatted one, please see find the migration guide here

Custom pytest options¶

`--celery-inspect-timeout`¶

To ensure that all tests are independent despite reusing the same queue and workers, the worker fixture cleans up all running tasks after the test. This involves by default a timeout of one second, which accumulates over all tests using that fixture. In one local development environment this made a difference of about 14 min vs. 7 min without the timeout.

If you want to speed up your local testing, you can use pytest --celery-inspect-timeout 0.1 to shorten the timeout to a tenth of a second. Be aware that this might leave tasks running, which can affect later tests.

`--fixture-filters`¶

You may want to run only tests that use a specific fixture, e.g. if you are editing that fixture. For example, to run only tests with the worker fixture, use pytest --fixture-filters worker. If you list more than one, all of them must be requested by the test to be included.

You can also negate a fixture by prefixing its name with !. For example, to run all tests that do not depend on the worker fixture, use pytest --fixture-filters '!worker' (quotes are needed for !).

Note that if test1 depends on fixture1, and fixture1 depends on fixture2, then test1 also depends on fixture2, even though it was not explicitly listed as a parameter.

Frontend tests¶

We use testing-library to implement our GUI tests and testing-library itself uses Jest to run the tests. Tests are written in *.spec.js files that accompany the implementation. Tests should focus on functionality, not on implementation details: testing-library is designed to enforce this kind of testing.

Note

When testing HTML output, the elements are rendered using jsdom: this is not completely identical to using an actual browser (e.g. does not support WebGL), but in practice is realistic enough for the majority of the test.

Test structure¶

We have adopted a pytest-like structure for organizing the test utilities: each source code folder may contain a conftest.js file that contains utilities that are relevant for testing the code in that particular folder. These utilities can usually be placed into the following categories:

Custom renders: When testing React components, the render function is used to display them on the test DOM. Typically your components require some parts of the infrastructure to work properly, which is achieved by wrapping your component with other components that provide a context. Custom render functions can do this automatically for you, e.g. the default render as exported from src/components/conftest.js wraps your components with an infrastructure that is very similar to the production app. See here for more information.
Custom queries: See here for more information.
Custom expects: These are reusable functions that perform actual tests using the expect function. Whenever the same tests are performed by several *.spec.js files, you should formalize these common tests into an expect* function and place it in a relevant conftest.js file.

Often your components will need to communicate with the API during tests. One should generally avoid using manually created mocks for the API traffic, and instead prefer using API responses that originate from an actual API call during testing. Manually created mocks require a lot of manual work in creating them and keeping them up-to-date and true integration tests are impossible to perform without live communication with an API. In order to simplify the API communication during testing, you can use the startAPI+closeAPI functions, that will prepare the API traffic for you. A simple example could look like this:

import React from 'react'
import { waitFor } from '@testing-library/dom'
import { startAPI, closeAPI, screen } from '../../conftest'
import { renderSearchEntry, expectInputHeader } from '../conftest'

test('periodic table shows the elements retrieved through the API', async () => {
  startAPI('<state_name>', '<snapshot_name>')
  renderSearchEntry(...)
  expect(...)
  closeAPI()
})

Here the important parameters are:

<state_name>: Specifies an initial backend configuration for this test. These states are defined as Python functions that are stored in nomad-FAIR/tests/states, example given below. These functions may, for example, prepare several uploads entries, datasets, etc. for the test.
<snapshot_name>: Specifies a filepath for reading/recording pre-recorded API traffic.

An example of a simple test state could look like this:

from nomad import infrastructure
from nomad.utils import create_uuid
from nomad.utils.exampledata import ExampleData

def search():
    infrastructure.setup()
    main_author = infrastructure.user_management.get_user(username="test")
    data = ExampleData(main_author=main_author)
    upload_id = create_uuid()
    data.create_upload(upload_id=upload_id, published=True, embargo_length=0)
    data.create_entry(
        upload_id=upload_id,
        entry_id=create_uuid(),
        mainfile="test_content/test_entry/mainfile.json",
        results={
            "material": {"elements": ["C", "H"]},
            "method": {},
            "properties": {}
        }
    )
    data.save()

When running in the online mode (see below), this function will be executed in order to prepare the application backend. The closeAPI function will handle cleaning the test state between successive startAPI calls: it will completely wipe out MongoDB, Elasticsearch and the upload files.

Running frontend tests¶

The tests can be run in two different modes. Offline testing uses pre-recorded files to mock the API traffic during testing. This allows one to run tests more quickly without a server. During online testing, the tests perform calls to a running server where a test state has been prepared. This mode can be used to perform integration tests but also to record the snapshot files needed by the offline testing.

Offline testing¶

This is the way our CI pipeline runs the tests and should be used locally, e.g. whenever you wish to reproduce pipeline errors or when your tests do not involve any API traffic.

Ensure that the GUI artifacts are up-to-date:

./scripts/generate_gui_test_artifacts.sh

As snapshot tests do not connect to the server, the artifacts cannot be fetched dynamically from the server and static files need to be used instead.

Run yarn test to run the whole suite or yarn test [<filename>] to run a specific test.

Online testing¶

When you wish to record API traffic for offline testing, or to perform integration tests, you will need to have a server running with the correct configuration. To do this, follow these steps:

Have the docker infrastructure running: docker compose up
Have the nomad appworker running with the config found in gui/tests/nomad.yaml: export NOMAD_CONFIG=gui/tests/nomad.yaml; nomad admin run appworker
Activate the correct Python virtual environment before running the tests with Yarn (Yarn will run the Python functions that prepare the state).
Run the tests with yarn test-record [<filename>] if you wish to record a snapshot file or yarn test-integration [<filename>] if you want the perform the test without any recording.

Build the Docker image¶

Normally the Docker image is build via a CI/CD pipeline that is run when pushing commits to NOMAD's GitLab at MPCDF. These images are distributed via NOMAD's GitLab container registry. For most purposes you would use these automatically-built images.

If you want to build a custom image, e.g. to be used in your NOMAD Oasis, you can run the NOMAD Docker build manually. From the cloned project root run:

docker build -t <image-name>:<image-tag> .

This will build the normal image intended for production use. There are other build targets: dev_python and dev_node. Especially dev_python might be interesting for debugging purposes as it contains all sources and dev dependencies. You can build specific targets with:

docker build --target dev_python -t <image-name>:<image-tag> .

If you want to build an image directly from a remote Git repository (e.g. for a specific branch), run:

DOCKER_BUILDKIT=1 docker build --build-arg BUILDKIT_CONTEXT_KEEP_GIT_DIR=1 --pull -t <image-name>:<image-tag> https://github.com/nomad-coe/nomad.git#<branch>

The BuildKit parametrization ensures that the .git directory is available in the Docker build context. NOMAD's build process requires the .git folder to determine the package version from version tags in the repository.

The build process installs a substantial amount of dependencies and requires multiple Docker images for various build stages. Make sure that Docker has at least 20 GB of storage available.

Setup your IDE¶

The documentation section for development guidelines (see below) provide details on how the code is organized, tested, formatted, and documented. To help you meet these guidelines, we recommend to use a proper IDE for development and ditch any Vim/Emacs (mal-)practices.

We strongly recommend that all developers use Visual Studio Code (VS Code). (This is a completely different product than Visual Studio.) It is available for free for all major platforms here.

You should launch and run VS Code directly from the project's root directory. The source code already contains settings for VS Code in the .vscode directory. The settings contain the same setup for style checks, linter, etc. that is also used in our CI/CD pipelines. In order to actually use the these features, you have to make sure that they are enabled in your own User settings:

"python.linting.mypyEnabled": true,
"python.testing.pytestEnabled": true,
"[python]": {
  "editor.formatOnSave": true,
  "editor.defaultFormatter": "charliermarsh.ruff"
}

The settings also include a few launch configuration for VS Code's debugger. You can create your own launch configs in .vscode/launch.json (also in .gitignore).

The settings expect that you have installed a Python environment at .pyenv as described in this tutorial (see above).