materialsmodeling/thirdorder repository overview

This repository provides images for using thirdorder⁠, which allows one to construct third-order force constants, necessary input for the calculation of the thermal conductivity via ShengBTE. Using the images in this repository thirdorder can be run as follows

docker run -v $PWD:/data materialsmodeling/thirdorder <command>

Here, <cmd> is the thirdorder.py command that would be normally run, e.g.,

docker run -v $PWD:/data materialsmodeling/thirdorder thirdorder_vasp.py sow 2 2 2 -3

will generate input configurations based on a $2\times2\times2$ supercell, including pairs up to the third (-3) neighbor shell. All necessary input files (e.g., POSCAR in the example above) need to be present in the directory from which the image is run. The current directory is mounted into the instance (-v $PWD:/data). Running the image will thus add/change files in the current directory.

Consult the thirdorder documentation⁠ for more information.

If the image in question is not available locally it should be automatically pulled. Specific versions can be accessed by adding a tag to the image name as follows

docker run -v $PWD:/data materialsmodeling/thirdorder:1.1.1

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

Images for the ShengBTE code are available in the shengbte repository⁠.