Reference¶

Programs¶

xtp_autogen_mapping¶

NAME¶

xtp_autogen_mapping - Part of the VOTCA package

SYNOPSIS¶

xtp_autogen_mapping [OPTIONS]

xtp_autogen_mapping [–help]

DESCRIPTION¶

Automatically generate a mapping file

OPTIONS¶

options:

  -h, --help            show this help message and exit
  -pdb PDBFILE, --pdbfile PDBFILE
                        PDB coordinate file
  -opt, --optimize      optimization of XYZ and MPS files
  -s {n,e,h} [{n,e,h} ...], --states {n,e,h} [{n,e,h} ...]
                        which states to optimize
  -orca ORCA, --orca ORCA
                        full path to ORCA executable
  -f FUNCTIONAL, --functional FUNCTIONAL
                        DFT functional
  -b BASIS, --basis BASIS
                        basis set
  --nori                Do not to use the Resolution of Identity approximation
  -m MDNAME, --mdname MDNAME
                        Name of the molecule in the MD topology
  -t THREADS, --threads THREADS
                        Number of threads to use in ORCA
  --version             show program's version number and exit

xtp_basisset¶

NAME¶

xtp_basisset - Part of the VOTCA package

SYNOPSIS¶

xtp_basisset [OPTIONS]

xtp_basisset [–help]

DESCRIPTION¶

Creates votca xml basissetfiles from NWCHEM basissetfiles

OPTIONS¶

options:

  -h, --help                                     show this help message and
                                                 exit
  -f INPUT, --input INPUT                        NWchem file containing the
                                                 basisset or Turbomole folder
                                                 with element names.
  -o OUTPUTFILE, --outputvotca OUTPUTFILE        Path of votca outputfile
  -t TURBOBASIS, --turbomolebasisset TURBOBASIS  For turbomole specify the
                                                 basisset that is supposed to
                                                 be extracted from Files, for
                                                 auxbasis sets the basisset
                                                 the aux basisset is supposed
                                                 to be used for.

xtp_update_mapfile¶

NAME¶

xtp_update_mapfile - Part of the VOTCA package

SYNOPSIS¶

xtp_update_mapfile [OPTIONS]

xtp_update_mapfile [–help]

DESCRIPTION¶

Updates the CTP mapping file to VOTCA XTP

OPTIONS¶

options:

  -h, --help                           show this help message and exit
  -sin S_INPUT, --S_input S_INPUT      Mapping file to update.
  -sout S_OUTPUT, --S_output S_OUTPUT  Filename of new Mapping file.

xtp_qmmm2qm¶

NAME¶

xtp_qmmm2qm - Part of the VOTCA package

SYNOPSIS¶

xtp_qmmm2qm [OPTIONS]

xtp_qmmm2qm [–help]

DESCRIPTION¶

Convert QMMM orb file into a DFTGWBSE-like orb file usable by gencube,densityanalysis,…

OPTIONS¶

options:

  -h, --help                  show this help message and exit
  -f FILE, --file FILE        Input File (String)
  -r REGION, --region REGION  QMMM region number (Index)
  -v, --verbosity             Verbose mode

xtp_modify_jobfile¶

NAME¶

xtp_modify_jobfile - Part of the VOTCA package

SYNOPSIS¶

xtp_modify_jobfile [OPTIONS]

xtp_modify_jobfile [–help]

DESCRIPTION¶

Creates a subset Jobfile from a larger Jobfile using selection criteria

OPTIONS¶

options:

  -h, --help                                              show this help
                                                          message and exit
  -i J_INPUT, --input J_INPUT                             Jobfile file to
                                                          select from.
  -o J_OUTPUT, --output J_OUTPUT                          Filename to write
                                                          new jobfile to.
  -l JOB_IDS [JOB_IDS ...], --job_ids JOB_IDS [JOB_IDS ...]
                                                          Either a list of ids
                                                          '1 3 5' or a range
                                                          '1-5' or a
                                                          combination thereof
  -s SELECTOR, --selector SELECTOR                        A more flexible way
                                                          to select jobs can
                                                          be combined with
                                                          ranges. Specify the
                                                          xml tag you want
                                                          inside the job via
                                                          e.g. 'input/regions/
                                                          region.id:0'. The
                                                          tag must exist and
                                                          the value behind the
                                                          colon supports '?'
                                                          and '*' wildcards