These are my go-to libraries for Python data crunching.
Primary engine: LAMMPS. CP2K and QUIP/GAP support are available for scoped workflows. For CP2K support, create the scoped CP2K environment or apply the CP2K dependency layer to an existing target ...
CatGo is a desktop application that combines an interactive 3D structure viewer, a natural-language AI assistant (CatBot), a visual DAG workflow engine, and HPC integration into a single tool. It is ...