Hpc

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. The rowan skill is best for batch pKa prediction, conformer and tautomer ensembles, docking, cofolding, molecular dynamics, permeability, and descriptor workflows when you want reproducible, programmatic runs without managing local HPC or GPU infrastructure.

fluidsim is a Scientific Python framework for computational fluid dynamics simulations. Use it for Navier-Stokes, shallow water, stratified flows, turbulence, vortex dynamics, and geophysical flows. It supports pseudospectral FFT methods, MPI/HPC workflows, configuration, execution, and post-processing.