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Installation guide

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

What you will know at the end of this tutorial?

You will know

  • how to install pynxtools-ellips

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.

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.

There are many alternatives to managing virtual environments and package dependencies (requirements). We recommend using uv, an extremely fast 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.

Installation

Install the latest stable version of this package from PyPI with

uv pip install pynxtools-ellips

pip install pynxtools-ellips

Since this package is a reader plugin for pynxtools, it can also be installed together with pynxtools as an extra:

uv pip install pynxtools[ellips]

pip install pynxtools[ellips]

You can also install the latest development version of pynxtools-ellips with

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

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

How to install pynxtools-ellips with NOMAD

To use pynxtools-ellips with NOMAD, simply install it in the same environment as the nomad-lab package. NOMAD will recognize pynxtools and pynxtools-ellips as plugins automatically.

Start using pynxtools-ellips

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