Installation

From sources

The sources for orgdisord can be downloaded from the Github repo.

You can either clone the public repository:

$ git clone git://github.com/CCP-NC/orgdisord

Or download the tarball:

$ curl -OJL https://github.com/CCP-NC/orgdisord/tarball/main

Once you have a copy of the source, you can install it with:

$ python setup.py install

or

$ pip install .

Tip

It is recommended to use a new virtual environment or new conda environment rather than installing orgdisord system wide.

From the root of the source directory, you can create a new virtual environment with:

With venv the procedure is something like:

$ python -m venv orgdisord_env
$ source orgdisord_env/bin/activate
$ pip install .

With conda the procedure is something like:

$ conda create -n orgdisord_env
$ conda activate orgdisord_env
$ conda install pip
$ pip install .

The package has not been tested on the Windows operating system. It’s recommended to use the WSL (Windows Subsystem for Linux) if you are using Windows. Though in that case you may need to set up an X11 server to (optionally) view the generated structures in the ASE GUI.

Stable release

We will eventually publish a PyPi package such that you can install it with:

$ pip install orgdisord

but this is not yet available. See above for how to build it from source.