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

>>> 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

duartegroup / autodE

Constraints are ignored by xTB for Molecule().optimise() #245