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

[Kondov, Ivan (SCC)]

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.

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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