materialsmodeling/shengbte repository overview

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

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

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 ShengBTE 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/shengbte:1.1.1

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

Images for the associated thirdorder.py package, which allows one to extract second and third-order force constants, are available in the thirdorder repository⁠.