mkite: A distributed computing platform for high-throughput materials simulations

Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating complex workflows in heterogeneous environments are scarce. This paper introduces mkite, a Python package for performing HTS in distributed computing environments. The mkite toolkit is built with the server-client pattern, decoupling production databases from c...