CASTEP Support

[JaGeo]

For autoplex, we have been developing a CASTEP interface: https://github.com/autoatml/autoplex/blob/00fa600432b7881e43484d0f250fd66b125bc203/src/autoplex/misc/castep/jobs.py#L81

As it initially mainly existed from static calculations, we haven't integrated this into atomate2 yet. There are other reasons as well: It also relies on the existing ase interfaces to write and read files. We now have proper default parameters for autoplex, however, the requirements for atomate2 are typically broader.

@utf @esoteric-ephemera any opinions on this matter?

[esoteric-ephemera]

Castep integration would be great if you have the bandwidth for it! How does ASE do with parsing the outputs of castep? I don't think there's much in pymatgen to parse I/O

[JaGeo]

@esoteric-ephemera for relax and static runs, it was mostly fine! I am not sure how it does with anything more complex.

Yeah, bandwidth... 🫠. But it will be on my infinite todo. Surely, at some point, I (or someone else in the group) will get to it