Supporting batching over conformations requires the ability to generate Hamiltonians for a number of different structures. At the moment the initialisation of the basis and building the Hamiltonian have been flagged as initial bottlenecks. This task is to add a baseline initialisation benchmarks for these two tasks for a couple reasonably sized systems.
Supporting batching over conformations requires the ability to generate Hamiltonians for a number of different structures. At the moment the initialisation of the basis and building the Hamiltonian have been flagged as initial bottlenecks. This task is to add a baseline initialisation benchmarks for these two tasks for a couple reasonably sized systems.