Rokas Elijosius

icon location PhD student, University of Cambridge. Working on generative and atomistic modelling.

Results 3 comments of Rokas Elijosius

Create base data class for data transfer objects

Possibly we would also want a custom `__contains__` method for the class

in draw mode, highlight the moused over atom

Yes, just maybe make the color different to atoms that are acually selected (i.e. clicked)? Also, I think it makes sense this feature is only turned on in drawing mode.

Partial charge methods fail in clean environment

> You are correct! `-ek pseudo_diag=0` We can use `-ek` to pass in arguments to sqm, I've seen some weird things where diagonalization options/methods causes `sqm` to not be deterministic...