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SimPYson is a Python package developed to simplify the use of SIMPSON, a simulation software for Solid-State NMR. Born out of the frustration of trying to learn and use SIMPSON on my own, SimPYson aims to streamline the process by converting results from DFT calculations into SIMPSON input files and reading output files from SIMPSON simulations.

Currently, the project is in its early stages. In the future, we plan to include SIMPSON simulation templates to streamline the process and lower the barrier for users starting with SIMPSON simulations.