Command line script (sknano.scripts.nanogen)

CLI to sknano.generators tools.

This module allows for easy structure generation from the command line.

See also

FullereneGenerator

GrapheneGenerator

BilayerGrapheneGenerator

UnrolledSWNTGenerator

SWNTGenerator

MWNTGenerator

LayeredStructureGenerator

> nanogen --help

  usage: nanogen [-h] [--fname FNAME] [--structure-format {data,xyz}]
            [--debug] [--verbose] [--version]
            {fullerene,graphene,bilayer_graphene,unrolled_swnt,swnt,mwnt,layered_structure}
            ...

  optional arguments:
    -h, --help            show this help message and exit
    --fname FNAME         structure file name
    --structure-format {data,xyz}
                          structure file format (default: xyz)
    --debug               debug output
    --verbose             verbose output
    --version             show nanogen's version number and exit

  sub-commands:
    {fullerene,graphene,bilayer_graphene,unrolled_swnt,swnt,mwnt,layered_structure}

sknano.scripts.nanogen.nanogen(generator_class=None, fname=None, structure_format='xyz', **kwargs)

Function for the nanogen script.

Parameters:

• generator_class (str) – nano-structure generator class
• fname (str, optional) – structure file name
• structure_format (str, optional) – output file format

Examples

The following command generates a graphene sheet with a 10 Å long armchair edge and 1 Å long zigzag edge and saves the data in the LAMMPS data format.:

> nanogen --structure-format data graphene 10 1

This command will generate a \((20, 0)\) SWNT, 5 unit cells long and saves the data in xyz format.:

> nanogen swnt --Ch 20 0 --nz 5