Phonopy¶

Support tier: 3

Read information about support tiers.

Installed versions¶

Read information about how to load this software in your environment by searching for Lmod module.

General information¶

Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. It has interfaces to the following electronic structure software packages: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA, Elk, FHI-aims, WIEN2k, CRYSTAL, DFTB+, LAMMPS (external).

How to install on Arrhenius.¶

The original documentation suggests using conda for the installation. There is an easier way to get the tool on Arrhenius packed in a Singularity container.

Use the publicly available tool provided by Seqera to build and download the container. Make sure to choose "Singularity" and the correct architecture "linux/amd64" for this example. Search and select "phonopy" from conda-forge. Select different version if necessary. Click on the "Get container" button. Wait, if necessary, to build the container.

Download the container to your project folder.

apptainer pull oras://community.wave.seqera.io/library/phonopy:4.6.0--5dceeb94ec9ade43

Running phonopy from the container.¶

# Bind project folders to have easy access to your project as well
export APPTAINER_BINDPATH="nobackup/proj"

./phonopy_4.6.0--5dceeb94ec9ade43.sif phonopy

  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                       4.6.0

-------------------------[time 2026-09-26 17:29:28]-------------------------
Rust backend (phonors) using rayon (48 threads).
Running in phonopy.load mode.
Python version 3.14.7
Spglib version 2.7.0


Switched on phonopy-yaml mode.
"phonopy_disp.yaml" or "phonopy.yaml" could not be found.
  ___ _ __ _ __ ___  _ __
 / _ \ '__| '__/ _ \| '__|
|  __/ |  | | | (_) | |
 \___|_|  |_|  \___/|_|