httk.external.ase_glue module¶
-
class
httk.external.ase_glue.
StructureAsePlugin
[source]¶ Bases:
httk.core.httkobject.HttkPlugin
-
name
= 'ase'¶
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-
httk.external.ase_glue.
coordgroups_reduced_rc_to_unitcellsites
(coordgroups, basis, hall_symbol, reduce=False)[source]¶
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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