Installation guide¶

What should you should know before this tutorial?¶

To get started, it does not hurt to read the following pynxtools tutorial:

What you will know at the end of this tutorial?¶

You will know

how to install pynxtools-xps
how to install pynxtools-xps 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.

There are many alternatives to managing virtual environments and package dependencies (requirements). We recommend using uv, an extremely fast manager Python package and project manager. In this tutorial, you will find paralleled descriptions, using either uv or a more classical approach using venv and pip.

Start by creating a virtual environment:

uvvenv

uv is capable of creating a virtual environment and install the required Python version at the same time.

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 version of this package from PyPI with

uvpip

uv pip install pynxtools-xps

pip install pynxtools-xps

You can also install the latest development version with

uvpip

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

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

How to install `pynxtools-xps` with NOMAD¶

To use pynxtools-xps with NOMAD, simply install it in the same environment as the nomad-lab package. NOMAD will recognize pynxtools-xps as a plugin automatically. In addition, NOMAD will install a schema for NeXus application definitions.

Start using `pynxtools-xps`¶

That's it! You can now use pynxtools-xps!