Interest in chemistry-focused BoF?

[jarvist]

@mfh

For doing geometry optimisation with DFTK we have so far used Optim or ASE’s optimiser. That served us pretty well I’d say (and it was like no effort). I wonder if there is something specific you have in mind that goes beyond these “off-the-shelf” solutions?

The obvious one for molecular structures is a Berny based optimisation. It can save a factor of 2-3x steps over doing the optimisation directly in Cartesian space.
PyBerny Python implementation

Though it appears that now ASE can wrap PyBerny, as well as providing GPMin and Preconditioned optimisers.