httk.external.ase_glue module

class httk.external.ase_glue.StructureAsePlugin[source]

Bases: httk.core.httkobject.HttkPlugin

classmethod from_Atoms(atoms)[source]
name = 'ase'
plugin_init(struct)[source]
to_Atoms()[source]
httk.external.ase_glue.ase_atoms_to_structure(atoms, hall_symbol)[source]
httk.external.ase_glue.ase_read_structure(f)[source]
httk.external.ase_glue.ase_write_struct(struct, ioa, format=None)[source]
httk.external.ase_glue.coordgroups_reduced_rc_to_unitcellsites(coordgroups, basis, hall_symbol, reduce=False)[source]
httk.external.ase_glue.ensure_ase_is_imported()[source]
httk.external.ase_glue.primitive_from_conventional_cell(atoms, spacegroup=1, setting=1)[source]

Returns primitive cell given an Atoms object for a conventional cell and it’s spacegroup.

Code snippet kindly posted by Jesper Friis,
https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-January/000911.html
httk.external.ase_glue.structure_to_ase_atoms(struct)[source]