[ase-users] rotate atoms to minimize the surrounding cuboid volume

[Ask Hjorth Larsen]

Dear Geng,

Am Sa., 25. Jan. 2020 um 16:41 Uhr schrieb GENG SUN via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE users,
>
> Is there a method in ase to rotate the atoms object to minimize the surrounding vacuum space?
> Since the molecule is elongated in one principal axis, I hope I can orient this axis with the diagonal of the box to minimize the total volume.
>
> Thank you very much in advance.

No, but it would be nice to have this if someone is willing to open a
merge request.

Best regards
Ask

>
> Best,
>
> Geng
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