Commands

skpar

The skpar command is the primary tool for setting up and running optimisation. The typical usage is:

skpar skpar_in.yaml

The few supported options could be obtained by:

skpar -h

usage: skpar [-h] [-v] [-n] [-e] skpar_input

Tool for optimising Slater-Koster tables for DFTB.

positional arguments:
skpar_input          YAML input file: objectives, tasks, executables,
                    optimisation options.

optional arguments:
-h, --help           show this help message and exit
-v, --verbose        Verbose console output (include full log as in
                    ./skpar.debug.log)
-n, --dry_run        Do not run; Only report the setup (tasklist,
                    objectives, optimisation).
-e, --evaluate_only  Do not optimise, but execute the task list and evaluate
                    fitness.

dftbutils

The dftbutils command can be seen as a wrapper around several related DFTB calculations, example being a band-structure calculation. It works via subcommands, as follows:

dftbutils -h

usage: dftbutils [-h] [-v] [-n] {bands} ...

Wrapper of DFTB+ for chaining several calculation in a single command

optional arguments:
-h, --help     show this help message and exit
-v, --verbose  Verbose console output
-n, --dry_run  Do not run; Only report the setup, i.e. tasklist.

Available sub-commands::
{bands}
    bands        Calculate bandstructure

dftbutils bands

This commands makes the calculations of a band-structure into a single execution step. It assumes that the relevant calculation on a k-grid, for the average density, and the following calculation along k-lines are setup in the scc and bs directories respectively. Currently it supports dftb+ as DFTB executable, and dp_bands from dptools as the executable that yields a band-structure array. So what it does in the end is:

cd workdir/scc && dftb+ & cd ../
/bin/cp scc/charges.bin bs
cd bs && dftb+
dp_bands band.out bands & cd ../../

Other options may be added in the future, to eliminate the implicit reliance on dftb+ and dp_bands.

dftbutils set

This command should allow one to setup the relevant calculations for dftbutils bands. Currently not supported.