pyiron_atomistics.atomistics.structure.factories.atomsk.AtomskBuilder

pyiron_atomistics.atomistics.structure.factories.atomsk.AtomskBuilder#

class pyiron_atomistics.atomistics.structure.factories.atomsk.AtomskBuilder[source]#

Bases: object

Class to build CLI arguments to Atomsk.

__init__()[source]#

Methods

__init__()

build()

Call Atomsk with the options accumulated so far.

create(lattice, a, *species[, c, hkl])

Instiate new builder and add create mode.

duplicate(nx[, ny, nz])

See https://atomsk.univ-lille.fr/doc/en/option_duplicate.html

modify(structure)

"
build()[source]#

Call Atomsk with the options accumulated so far.

Returns:

new structure

Return type:

Atoms

classmethod create(lattice, a, *species, c=None, hkl=None)[source]#

Instiate new builder and add create mode.

See https://atomsk.univ-lille.fr/doc/en/mode_create.html or AtomskFactory.create() for arguments.

Returns:

self

Return type:

AtomskBuilder

duplicate(nx, ny=None, nz=None)[source]#

See https://atomsk.univ-lille.fr/doc/en/option_duplicate.html

Parameters:

  • nx (int) – replicas in x directions

  • ny (int, optional) – replicas in y directions, default to nx

  • nz (int, optional) – replicas in z directions, default to ny

Returns:

self

Return type:

AtomskBuilder

classmethod modify(structure)[source]#

” Instiate new builder to modify and existing structure.

See AtomskFactory.modify() for arguments.

Returns:

self

Return type:

AtomskBuilder