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?
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?