This is the first fully public release of featomic-torch! This release brings to everyone the following features:
-
C++ and Python TorchScript bindings to
featomic, making all calculators accessible from TorchScript models. -
Integration of the TorchScript calculators with metatensor-torch-atomistic, using the
Systemclass from this package as a system provider, and integrating with neighbor lists provided by the simulation engine through metatensor. -
Automatic integration with (Py)Torch automatic differentiation system. If any of the inputs requires gradients, then
featomic-torchwill compute them, store them, and integrate them with a custom backward function on the calculator output. -
Re-export of Python tools for Clebsch-Gordan tensor products from
featomic, in a TorchScript-compatible way.