Constraints are ignored by xTB for Molecule().optimise()

[shoubhikraj]

>>> import autode as ade
>>> mol = ade.Molecule(smiles='CCCO')
>>> mol.coordinates
Coordinates([[-1.306  -0.4675  0.2225]
 [-0.1404 -0.1831 -0.6519]
 [ 0.8531  0.7802 -0.0408]
 [ 1.3596  0.2682  1.1512]
 [-1.3114 -1.555   0.5116]
 [-1.3189  0.1064  1.1666]
 [-2.2933 -0.2964 -0.2571]
 [-0.486   0.1993 -1.6328]
 [ 0.4404 -1.1305 -0.8473]
 [ 1.7187  0.9044 -0.7223]
 [ 0.4255  1.7678  0.1718]
 [ 2.0586 -0.3937  0.9285]] Å)
>>> mol.constraints.cartesain = [0,1]
>>> mol.optimise(method=ade.methods.XTB())
>>> mol.coordinates
Coordinates([[-1.27720409 -0.52228338  0.25626575]
 [-0.05931335 -0.31812982 -0.63671753]
 [ 0.82733842  0.82100849 -0.12973593]
 [ 1.36479762  0.57179659  1.14757381]
 [-1.84804755 -1.39098091 -0.06346189]
 [-0.96362728 -0.66905583  1.28723299]
 [-1.92374216  0.35140304  0.21850671]
 [-0.37494956 -0.08805323 -1.65564772]
 [ 0.53117733 -1.23878808 -0.66867035]
 [ 1.63575406  1.00972798 -0.85285968]
 [ 0.24001634  1.73564627 -0.02231566]
 [ 1.84770022 -0.26219111  1.1198295 ]] Å)

All atoms are optimised by xTB, despite constraints. (Is this something that would be best to use autode.opt.optimisers?) However, when optimised with ORCA, the constraints are present in the optimisation, as the coordinates of those atoms do not move.

• Operating System: Windows 10
• Python version: 3.10
• autodE version: 1.4.0

[t-young31]

Thanks for finding this @shoubhikraj – looks like at some point the format of the cartesian constraints has changed in XTB, and so they're just ignored in the input file 😞

Happy to have a go fixing this