judft/fleur repository overview

This is a ready-to-run version of the FLEUR DFT code. Please see its homepage⁠ for more information.

The Docker image can be used in the following way:

• To run a FLEUR calculation, simply do docker run -v$PWD:/mnt judft/fleur. Note, that the FLEUR code needs disk-IO for its input-file and the resulting output. Hence you have to mount the corresponding directory ($PWD in this example).

• To run the FLEUR input generator (inpgen), use docker run -v$PWD:/mnt judft/fleur inpgen INPUT_FILE. In this case the INPUT_FILE for inpgen has to be provided in the mounted directory.

• Additional command line options for FLEUR or inpgen are also supported.