[ase-users] missing FixAtoms contraints in turbomole 'coord'

[Jens Jørgen Mortensen]

On 05/15/2017 11:59 AM, Kondov, Ivan (SCC) via ase-users wrote:
> Dear all,
>
> Accidently found that write_turbomole() in ase.io.turbomole does not write the
> constraints fixed atoms. I fixed this in
>
> https://gitlab.com/ikondov/ase/tree/tm-constraint
>
> Please check (no turbomole installation necessary). I will make a merge
> request.

Thanks a lot!  See my comments on the MR.

Jens Jørgen

> Test script:
> from ase.build import molecule
> from ase.constraints import FixAtoms
> from ase.io import write
>
> mol = molecule('H2O')
> mol.set_constraint(FixAtoms(mask=[False, True, True]))
> write('coord', mol)
>
>
> BTW: I saw that the 'mask' keyword is queried in write_turbomole() next to
> 'indices' but FixAtoms.todict() never uses 'mask'. I removed the unnecessary
> code.
>
> Best regards,
> Ivan
>
>
>
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