MineralsCloud/Express.jl

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Express: a high-level, extensible workflow framework for accelerating ab initio calculations Documentation Build Status Others "Express" is a extensible, high-performance workflow framework designed to automate ab initio calculations in the field of materials science. This framework includes rigorously tested workflow templates for tasks such as structure optimization, equation of state (EOS) fitting, phonon spectrum (lattice dynamics) computation, and thermodynamic property calculation...