Getting started

Requirements

The EasyCrystallography library is developed in Python, so Python must be installed on your system. The library is compatible with Python versions 3.9 through 3.12.

Environment setup optional

We recommend using a virtual environment – an isolated Python runtime where any packages you install or update are contained within that environment. If you encounter issues, you can simply delete and recreate the environment. Setting it up is straightforward:

Create a new virtual environment with:

python3 -m venv venv

Activate the environment with:

macOS Windows Linux

. venv/bin/activate

. venv/Scripts/activate

. venv/bin/activate

Your terminal should now print (venv) before the prompt, which is how you know that you are inside the virtual environment that you just created.

Exit the environment with:

deactivate

Installation

From PyPI recommended

EasyCrystallography is published on the Python Package Index (PyPI) repository and can be installed with the package installer for Python (pip), ideally by using a virtual environment. To do so, use the following command:

pip install 'easycrystallography'

To install a specific version of EasyDiffraction, e.g. 0.6.0, use:

pip install 'easycrystallography==0.6.0'

Upgrading to the latest version can be done with:

pip install --upgrade --force-reinstall easycrystallography

To show the currently installed version, use:

pip show easycrystallography

From GitHub

Installing an unreleased version is not recommended and should only be done for testing purposes.

Here is an example of how to install EasyCrystallography directly from our GitHub repository, e.g., from the develop branch:

pip install git+https://github.com/EasyScience/EasyCrystallography@develop