Using Python on the magnitUDE

If you have special demands on your Python, e.g., a specific version of python package, we recommend using an environment manager such as anaconda, installed locally. Here you have full controll over the python environment (version, packages, path’s) without the need for root privileges.

To work-around the no internet on magnitUDE issue you may install this software and all python versions and packages on the staff-server, which mounts your home directory as used on the magnitUDE.

staff-server url: staff.uni-due.de

1. Install miniconda

Miniconda is a lightweight version of anaconda, without GUI-software. To install the software (Jan 2022):

wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
sh Miniconda3-latest-Linux-x86_64.sh

and say yes to all requests.

We recommend checking the projects own documentation for the latest updates.

After succesfull installation we recommend this documentation as a starting point for further reading.

2. Make miniconda available to be used on the magnitUDE

After the installation you should see the prefix (base) in your terminal, after reloading the session. If not, please follow these steps first.

3. Customize your python environment

Install your packages via conda command or using pip:

conda install --yes numpy scipy matplotlib
pip install pymatgen