sconv

Structure conversion and manipulation.

API Reference

class aenet.commandline.aenet_sconv.Sconv(subparsers=None)

Conversion between atomic structure formats.

_man()

The return value of this private method is the manual entry to be added to the tool’s help message (i.e., shown when the --help flag is passed).

_set_arguments()

Use this method to add command line argument parsers to self.parser.

Example:

self.parser.add_argument(

“–path”, help=”Path to somewhere (default: .).”, default=”.”)

fix_atomic_coordinates(struc, fix_atoms)

make_supercell(struc, supercell, **kwargs)

print_structure_info(struc, infile)

read_input_structure(infile, infrmt, input_options, typenames, datafile)

parse input options and read input structure

rotate_structure(struc, rotate_angle, **kwargs)

run(args)

Parameters:

args – object returned from an ‘argparse’ parser

sanity_check_arguments(infile, infrmt, outfile, outfrmt, print_info, frame, split)

scale_structure(struc, scale, **kwargs)

sconvert(infile='-', outfile=None, infrmt=None, outfrmt=None, print_formats=False, print_info=False, frame=None, typenames=[], datafile=None, align_frames=False, split=False, rotate=False, sort=False, rotate_angle=None, wrap=False, scale=None, shift=None, cut=None, supercell=None, transform=array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), vac=None, fix_atoms=None, remove_atoms=None, input_options=[], output_options=[])

standard_cell(struc, **kwargs)

transform_cell(struc, transform, **kwargs)

translate_structure(struc, shift, **kwargs)

write_output_structure(struc, outfile, outfrmt, split, frame, **kwargs)