cli#

Command-line interface for GFN-FF singlepoint and geometry optimisation.

Usage#

gfnff <input> [options]

The input file is read by ASE (any supported format: xyz, extxyz, POSCAR, cif, …).

gfnff.cli.main(argv=None)[source]#

Entry point of the gfnff command.

Parameters:: argv (list of str, optional) – Command-line arguments; sys.argv[1:] if omitted.

Options#

usage: gfnff [-h] [--chrg INT] [--opt | --optcell] [--fmax FLOAT]
             [--maxsteps INT] [--outfile FILE]
             [--alpb SOLVENT | --solv SOLVENT]
             input

Positional Arguments#

input: Input structure file.

Named Arguments#

--chrg

Total molecular charge (default: 0).

Default: 0

--alpb

Activate implicit solvation and select the solvent (e.g. h2o, acetone, chcl3, dmso, thf, …).

--solv

Alias for –alpb.

optimisation#

--opt

Perform geometry optimisation (L-BFGS), cell fixed. Writes the optimisation path to gfnff.log.extxyz.

Default: False

--optcell

Perform variable-cell optimisation (L-BFGS + ExpCellFilter). Relaxes both atomic positions and the unit cell using the stress tensor. Only meaningful for periodic systems.

Default: False

--fmax

Maximum force component for convergence in eV/Å (default: 0.01).

Default: 0.01

--maxsteps

Maximum number of optimisation steps (default: 500).

Default: 500

--outfile

Optimisation trajectory output file (default: gfnff.log.extxyz).

Default: 'gfnff.log.extxyz'