Skip to content

Installation guide

Who is this tutorial for?

Anyone who wants to convert Raman data to NeXus, either from the command line or as part of a NOMAD installation.

What should you know before this tutorial?

It doesn't hurt to skim the pynxtools tutorials first:

What will you know at the end of this tutorial?

  • How to install pynxtools-raman on its own.
  • How to install it together with NOMAD.

Setup

It is recommended to use Python 3.12 with a dedicated virtual environment for this package. Learn how to manage Python versions and virtual environments.

We recommend using uv, an extremely fast Python package and project manager. Below you'll find the equivalent commands for uv and for the more classical venv/pip combination.

Start by creating a virtual environment:

uv can create the virtual environment and install the required Python version in one go.

uv venv --python 3.12

Note that you will need to install the Python version manually beforehand.

python -m venv .venv

That command creates a new virtual environment in a directory called .venv.

Installation

Install the latest stable release from PyPI:

uv pip install pynxtools-raman

pip install pynxtools-raman

Alternatively, since pynxtools-raman is a pynxtools reader plugin, you can pull it in as an extra of pynxtools itself:

uv pip install pynxtools[raman]

Both commands install the same package; use whichever fits how you're already installing pynxtools.

To install the latest development version instead:

uv pip install git+https://github.com/FAIRmat-NFDI/pynxtools-raman.git

pip install git+https://github.com/FAIRmat-NFDI/pynxtools-raman.git

Installing pynxtools-raman with NOMAD

To use pynxtools-raman inside NOMAD, install it into the same Python environment as nomad-lab. NOMAD picks up pynxtools-raman automatically as a plugin: it registers the NXraman reader, the Raman NOMAD app, and the metainfo schema for the application definition.

Verify the installation

Two console scripts should now be available:

pynx convert --help      # the generic pynxtools data converter (provided by pynxtools)
pynx-raman --help        # pynxtools-raman's own command line tools

If both print usage information without errors, you're set up correctly.

Next steps

Continue with Convert your first Raman dataset to see the converter in action.