Phonopy Installations on Tetralith & Sigma

“Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.”

Documentation and further information can be found here

For the related phono3py installation, see the corresponding page.

How to use

If you need the latest version, it’s possible to install it in your own account, e.g. following the instructions on the phonopy webpage. For example, load a recent Anaconda module and use conda for the installation

module load Anaconda/2022.05-nsc1
conda create -p /proj/PROJECT/users/USERNAME/myphonopy -c conda-forge python=3
conda activate /proj/PROJECT/users/USERNAME/myphonopy
conda install -c conda-forge phonopy

Note the use of the full path to the location of “myphonopy”, substitute with your own path. To logout from the environment, type “conda deactivate”.

To also install phono3py add

conda install -c conda-forge phono3py

Alternatively, to find already installed phonopy modules, type

module avail phonopy

Though, note that these versions might be quite old (hence the recommendation to install yourself). Check which version is the most recent at the Phonopy webpage.