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]¶