Welcome to the Mrsimulator documentation

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GitHub

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About

mrsimulator is a python package for computing fast real-time solid-state magnetic resonance (NMR) line-shapes/spectrum. The library is optimized to compute bulk solid-state line-shapes, enabling the simulation of both crystalline and amorphous-like materials. The core of the mrsimulator library is written in C, wrapped and made available in python.


Features

At present, the mrsimulator package offers the following

  • Real-time simulation of one-dimensional solid-state NMR line-shapes. See our Benchmark results.

  • Uncoupled spin-system
    • for spin \(I=\frac{1}{2}\), and quadrupole \(I \ge \frac{1}{2}\) nuclei,

    • at arbitrary macroscopic magnetic flux density,

    • at arbitrary rotor angles, and

    • at arbitrary spinning frequency.

  • The library includes the following NMR methods,
    • 1D Bloch decay spectrum, and

    • 1D Bloch decay central transition spectrum.


View our example gallery

https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small

Goals for the near future

Our current objectives for the future are the following

  • Include line-shape simulation of coupled spin-systems for
    • spin \(I=\frac{1}{2}\), and quadrupole \(I \ge \frac{1}{2}\) nuclei,

    • at arbitrary macroscopic magnetic flux density,

    • at arbitrary rotor angles, and

    • at arbitrary spinning frequency.

  • Expand the library of NMR methods. We expect to include the following methods
    • 2D Multi-quantum Magic Angle Spinning (MQ-MAS),

    • 2D Dynamic Angle Spinning (DAS),

    • 2D Magic Angle Flipping (MAF), and

    • 2D isotropic to anisotropic sideband correlation spectrum (PASS).

Warning

The package is currently under development. We advice using with caution. Bug report are greatly appreciated.


Table of Contents

Indices and tables