J. George

@naik-aakash did you get something similar recently? @badw could you list all version numbers of your different codes? I guess it is some unrelated change in another code again. We,...

> > @naik-aakash did you get something similar recently? > > @badw could you list all version numbers of your different codes? I guess it is some unrelated change in...

> ah right, > > ``` > atomate2 = v0.0.13 > monty = 2023.0.25 > jobflow = v0.1.17 > ``` > > I thought I was up to date with...

Likely a recent change in one of the other packages but not atomate2. I am not sure we can get to this fast. @naik-aakash can you list the version numbers...

Yeah, sorry. We need to investigate. But you are also invited to do so.

@janosh @esoteric-ephemera @matthewkuner any ideas? I am in Munich at the moment and then on Easter holiday. I will not be able to work on this at the moment. But...

I guess adding a link to the model and then loading it in the init of CHGNet instead of directly passing it, should work but would require some refactoring

Something similar to: https://github.com/materialsproject/atomate2/blob/33d747adfda16089d6794019828e3988c6a27a6e/src/atomate2/forcefields/jobs.py#L301 But this should probably be reviewed and merged first: https://github.com/materialsproject/atomate2/pull/722

Overall, I think this is more of a feature request than a bug as no one has ever used CHGNet in atomate2 with an individual model. @badw do you maybe...

> Hi @naik-aakash > > The calculator class is more foundamental while relaxer should be a downstream function class. Will `calculator = CHGNetCalculator.from_file()`, and `relaxer = StructureOptimizer(calculator`) work? Yes, I...