This is the official code repository of AMUSE (Automated MUltiscale Simulation Environment), a workflow for developing multiscale models for heterogenous catalytic reactions, involving density functional theory (DFT), microkinetic modeling and computational fluid dynamics (CFD). ChemRxiv preprint: link
The repo contains AutoProfLib and pyMKM Python libraries. Within each package, different Jupyter notebooks are available as tutorials and in order to generate the published results.
We provide an environment.yml file containing the dependencies needed to create the Conda environment for running AMUSE tests.