usage: makeCrestInput.py [-h] [-o OUTFILE]
[-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
[-q CHARGE] [-mult MULTIPLICITY] [-p PROCESSORS]
[-m METHOD] [-sv SOLVENT] [-sm SOLVENT_MODEL]
[-ca ATOMS] [-cb BONDS] [-cang ANGLES] [-ct TORSIONS]
[-xc KEYWORD [OPTION ...]] [-cmd COMMAND [VALUE ...]]
[input file [input file ...]]
print CREST input files
positional arguments:
input file a coordinate file
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
$INFILE will be replaced with the name of the input file
Default: stdout
-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
file format of input - xyz is assumed if input is stdin
-q CHARGE, --charge CHARGE
net charge
Default: 0 or what is found in the input file
-mult MULTIPLICITY, --multiplicity MULTIPLICITY
electronic multiplicity
Default: 1 or what is found in the input file
-p PROCESSORS, --cores PROCESSORS
number of cpu cores to use
Theory options:
-m METHOD, --method METHOD
method (e.g. GFN-FF)
Default: GFN2-xTB
-sv SOLVENT, --solvent SOLVENT
solvent
-sm SOLVENT_MODEL, --solvent-model SOLVENT_MODEL
implicit solvent model
Search options:
-ca ATOMS, --constrained-atoms ATOMS
comma- or hyphen-separated list of atoms (1-indexed) to constrain during optimization
-cb BONDS, --constrain-bond BONDS
list of comma-separated atom pairs
the distance between the atoms in each pair will be constrained during optimization
-cang ANGLES, --constrain-angle ANGLES
list of comma-separated atom trios
the angle defined by each trio will be constrained during optimization
-ct TORSIONS, --constrain-torsion TORSIONS
list of comma-separated atom quartets
the torsional angle defined by each quartet will be constrained during optimization
CREST options:
-xc KEYWORD [OPTION ...], --xcontrol KEYWORD [OPTION ...]
xcontrol options
example: --metadyn coord original.xyz
input file(s) should not be right after --xcontrol
-cmd COMMAND [VALUE ...], --command COMMAND [VALUE ...]
command line options (without --)
example: --command tautomerize
input file(s) should not be right after --link0