materialsmodeling/phono3py repository overview

This repository provides images for using phono3py⁠, a solver for the Boltzmann transport equation for phonons. Using these images phono3py can be run as follows

docker run -v $PWD:/data materialsmodeling/phono3py

where additional arguments can be simply appended. For example to show the command line options

docker run -v $PWD:/data materialsmodeling/phono3py -h

All necessary input files need to be present in the directory from which the image is run. The current directory is mounted into the container (-v $PWD:/data). Running the image will thus add/change files in the current directory. Consult the phono3py documentation⁠ for more information concerning input files, parameters etc.

Specific versions can be accessed by adding a tag to the image name as follows

docker run -v $PWD:/data materialsmodeling/phono3py:1.13.3.27

By default (no tag) the latest image will be run.