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Geometry.sort

See original GitHub issue

I understand, but I still think it could be convenient to have some general methods for reordering geometries, such as

ascending/descending along lattice vectors
along axes
species
group labeling
combinations (e.g. first species, then axes), this is particularly easy since Python >=3.6 uses ordered dicts for **kwargs, so sort should change interface to **kwargs
one of the above on a subset of atoms

These should be added to Geometry.sort

_Originally posted by @tfrederiksen in https://github.com/zerothi/sisl/pull/190#issuecomment-605926535_

Issue Analytics

State:
Created 3 years ago
Comments:5 (5 by maintainers)

Top GitHub Comments

1reaction

tfrederiksencommented, Mar 30, 2020

You are right, a move_inside_cell-type function is different from sort as it would not changing the atom ordering in the geometry. But the result could be different if called before or after a sort.

0reactions

zerothicommented, Apr 1, 2020

I’ll close this as it is tracked in #197

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