Metadata-Version: 2.1
Name: mrsimulator
Version: 0.3.0a0
Summary: A python toolbox for simulating fast real-time solid-state NMR spectra.
Home-page: https://github.com/DeepanshS/MRsimulator/
Author: Deepansh J. Srivastava
Author-email: deepansh2012@gmail.com
License: BSD-3-Clause
Description: # The Mrsimulator project
        
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        `mrsimulator` is a python package for computing fast real-time solid-state nuclear
        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.
        
        > :warning: The package is currently under development. We advice using with caution. Bug report are greatly appreciated.
        
        ## Features
        
        At present, the `mrsimulator` package offers the following
        
        - **Real-time simulation** of one-dimensional solid-state NMR line-shapes. See our
          [benchmark results](https://mrsimulator.readthedocs.io/en/stable/benchmark.html).
        
        - **Uncoupled spin-system**
        
          - for spin I=1/2, and quadrupole I>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.
        
        ## 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=1/2, and quadrupole I>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).
        
        For more information, refer to the
        [documentation](https://mrsimulator.readthedocs.io/en/stable/).
        
        > **View our example gallery**
        >
        > [![](https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small)](https://mrsimulator.readthedocs.io/en/stable/auto_examples/index.html)
        
        ## Installation
        
            $ pip install mrsimulator
        
        Please read our [installation document](https://mrsimulator.readthedocs.io/en/stable/installation.html) for details.
        
        ## Check your build
        
        If the installation is successful, you should be able to run the following
        [test file](https://raw.github.com/DeepanshS/mrsimulator-examples/master/test_file_v0.3.py?raw=true)
        in your terminal.
        
            $ python test_file.py
        
        This should produce the following figure.
        
        ![alt text](https://mrsimulator.readthedocs.io/en/master/_images/test_file.png)
        
Platform: UNKNOWN
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Developers
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: C
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Education
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Provides-Extra: lmfit
