7. Reference¶
7.1. Programs¶
7.1.1. xtp_basisset¶
7.1.1.1. NAME¶
xtp_basisset - Part of the VOTCA package
7.1.1.2. SYNOPSIS¶
xtp_basisset [OPTIONS]
xtp_basisset [–help]
7.1.1.3. DESCRIPTION¶
Creates votca xml basissetfiles from NWCHEM basissetfiles
7.1.1.4. 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.
7.1.2. xtp_update_mapfile¶
7.1.2.1. NAME¶
xtp_update_mapfile - Part of the VOTCA package
7.1.2.2. SYNOPSIS¶
xtp_update_mapfile [OPTIONS]
xtp_update_mapfile [–help]
7.1.2.3. DESCRIPTION¶
Updates the CTP mapping file to VOTCA XTP
7.1.2.4. 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.
7.1.3. xtp_modify_jobfile¶
7.1.3.1. NAME¶
xtp_modify_jobfile - Part of the VOTCA package
7.1.3.2. SYNOPSIS¶
xtp_modify_jobfile [OPTIONS]
xtp_modify_jobfile [–help]
7.1.3.3. DESCRIPTION¶
Creates a subset Jobfile from a larger Jobfile using selection criteria
7.1.3.4. 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
7.1.4. xtp_qmmm2qm¶
7.1.4.1. NAME¶
xtp_qmmm2qm - Part of the VOTCA package
7.1.4.2. SYNOPSIS¶
xtp_qmmm2qm [OPTIONS]
xtp_qmmm2qm [–help]
7.1.4.3. DESCRIPTION¶
Convert QMMM orb file into a DFTGWBSE-like orb file usable by gencube,densityanalysis,…
7.1.4.4. 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