MLMIN bug with ASE 3.19

[vieri2006]

There is a major bug in MLMIN when used with ASE 3.19. It behaves like previous NEB bug (if im not mistaken) The bug is: the iteration of geo_opt using GPR in line 283 doesn't works well

I have compared them when used with ASE 3.17 and 3.19 the one that optimized quickly is done with ASE 3.17

[vieri2006]

Some context: the GPR MDMIN part of the catlearn doesn't work if used with ase 3.19 Several root cause: the ml_opt.converged method or mml_opt.run method

So i found out that ase 3.19 has different MDMIN.run function than ase 3.17 in the optimizer class

https://gitlab.com/ase/ase/-/blob/3.19.0/ase/optimize/optimize.py#L267 https://gitlab.com/ase/ase/-/blob/3.17.0/ase/optimize/optimize.py#L193

But the MDMIN.converged are the same

[vieri2006]

I have tinkered on it and fixed it in my computer

[mhangaard]

Thank you for posting this issue and #91 and #93 I hope we can get this reviewed soon. As for MLMin, there is an alternative built natively into ASE called GPMin (https://wiki.fysik.dtu.dk/ase/ase/optimize.html?highlight=gp#ase.optimize.GPMin). In the meantime, I recommend anyone here to try GPMin.