httk.atomistic.spacegrouputils module

httk.atomistic.spacegrouputils.check_symop(coordgroups, symopv)[source]
httk.atomistic.spacegrouputils.crystal_system_from_hall(hall_symb)[source]
httk.atomistic.spacegrouputils.crystal_system_from_spacegroupnbr(spacegroupnr)[source]
httk.atomistic.spacegrouputils.filter_hm(hm, setting=None, halls=None)[source]
httk.atomistic.spacegrouputils.filter_itcnbr_setting(itcnbr, setting=None, halls=None)[source]
httk.atomistic.spacegrouputils.filter_sf(sf, halls=None)[source]
httk.atomistic.spacegrouputils.filter_symops(symops, halls=None)[source]
httk.atomistic.spacegrouputils.get_hall(hall)[source]
httk.atomistic.spacegrouputils.get_hm_setting(hm, setting)[source]
httk.atomistic.spacegrouputils.get_itcnbr_setting(itcnbr, setting)[source]
httk.atomistic.spacegrouputils.get_nonstandard_hall(nonstd_hall)[source]
httk.atomistic.spacegrouputils.get_symops(hall)[source]
httk.atomistic.spacegrouputils.get_symops_strs(hall)[source]
httk.atomistic.spacegrouputils.get_symopshash(hall)[source]
httk.atomistic.spacegrouputils.lattice_symbol_from_hall(hall)[source]
httk.atomistic.spacegrouputils.lattice_system_from_hall(hall)[source]
httk.atomistic.spacegrouputils.lattice_type_from_hall(hall)[source]
httk.atomistic.spacegrouputils.main()[source]
httk.atomistic.spacegrouputils.reduce_by_symops(coordgroups, symopvs, hall_symbol)[source]
httk.atomistic.spacegrouputils.spacegroup_filter(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_filter_specific(hall=None, hm=None, itcnbr=None, setting=None, symops=None, halls=None)[source]
httk.atomistic.spacegrouputils.spacegroup_get_hall(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_get_hm(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_get_number(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_get_number_and_setting(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_get_schoenflies(parse)[source]
httk.atomistic.spacegrouputils.spacegroup_parse(parse)[source]
httk.atomistic.spacegrouputils.symopshash(symops)[source]
httk.atomistic.spacegrouputils.symopsmatrix(symop)[source]
httk.atomistic.spacegrouputils.symopstuple(symop, val_transform=<function val_to_tuple>)[source]
httk.atomistic.spacegrouputils.trivial_symmetry_reduce(coordgroups)[source]

Looks for ‘trivial’ ways to reduce the coordinates in the given coordgroups by a standard set of symmetry operations. This is not a symmetry finder (and it is not intended to be), but for a standard primitive cell taken from a standard conventional cell, it reverses the primitive unit cell coordgroups into the symmetry reduced coordgroups.

httk.atomistic.spacegrouputils.val_to_tuple(val)[source]
httk.atomistic.spacegrouputils.wyckoff_symbol_matcher(wyckoffs, coord)[source]