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.