12.3. xtp_run¶

12.3.1. help¶

12.3.1.1. NAME¶

xtp_run - Part of the VOTCA package

12.3.1.2. SYNOPSIS¶

xtp_run [OPTIONS]

xtp_run [–help]

12.3.1.3. DESCRIPTION¶

Runs excitation/charge transport calculators

12.3.1.4. OPTIONS¶

Allowed options:

  -h [ --help ]                    display this help and exit
  --verbose                        be loud and noisy
  --verbose1                       be very loud and noisy
  -v [ --verbose2 ]                be extremly loud and noisy
  -o [ --options ] arg             Calculator user options.
  -t [ --nthreads ] arg (=1)       number of threads to create
  -M [ --memory ] arg (=0)         memory in GB for the whole process, used to
                                 choose caches and batch sizes (shared equally
                                 by concurrent jobs; 0: built-in defaults)
  -e [ --execute ] arg           Name of Calculator to run
  -l [ --list ]                  Lists all available Calculators
  -d [ --description ] arg       Short description of a Calculators
  --cite arg                     References to cite for a Calculator (the end
                                 of each run lists those actually used)
  -c [ --cmdoptions ] arg        Modify options via command line by e.g. '-c
                                 xmltag.subtag=value'. Use whitespace to
                                 separate multiple options
  -p [ --printoptions ] arg      Prints xml options of a Calculator
  -f [ --file ] arg                hdf5 state file, *.hdf5
  -i [ --first-frame ] arg (=0)    start from this frame
  -n [ --nframes ] arg (=1)        number of frames to process
  -s [ --save ] arg (=1)           whether or not to save changes to state file

The following calculators are available: