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SimPYson is a Python package developed to streamline 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 simplify the process of converting DFT calculation results into SIMPSON input files and read Simpson simulation, all within python

Current features 🀌

  • Convert results from DFT calculations (e.g., CASTEP, Quantum Espresso, VASP) into SIMPSON input files.
  • Read and process output files from SIMPSON simulations.
  • Provide ready-to-use templates for common SIMPSON NMR experiments, such as 90-degree pulse and no-pulse.

Why choose SimPYson? πŸ™Žβ€β™‚οΈ

No particular reason. One possible advantage lies in its seamless integration with other Python packages, making it easy to incorporate into your existing Python workflow. However, depending on your needs/taste, there are a few alternatives that may better suit you, hera are some examples:

  • Simplot: From the developers of Simpson offers a user-friendly interface to analyze the results.
  • Simview: From ZdenΔ›k ToΕ‘ner (Simpson dev) provides a GUI to run SIMPSON simulations and plot results within a clean, intuitive interface
  • EasyNMR: A cloud-based platform that allows you to run and analyze SIMPSON simulations remotely.

Future

We are open to suggestions.