Metadata-Version: 1.2
Name: mrsimulator
Version: 0.1.2
Summary: A python toolbox for simulating NMR spectra
Home-page: https://github.com/DeepanshS/MRsimulator/
Author: Deepansh J. Srivastava
Author-email: deepansh2012@gmail.com
License: BSD-3-Clause
Description: 
        [![Build Status](https://travis-ci.org/DeepanshS/mrsimulator.svg?branch=master)](https://travis-ci.org/DeepanshS/mrsimulator)
        [![Documentation Status](https://readthedocs.org/projects/mrsimulator/badge/?version=stable)](https://mrsimulator.readthedocs.io/en/stable/?badge=stable)
        
        # mrsimulator
        
        ``mrsimulator`` is a library package with methods and tools for fast
        simulation of solid-state nuclear magnetic resonance (NMR) line-shapes.
        The library contains routines written in C which are wrapped and made
        available in python.
        
        The package is currently under development. At present, `mrsimulator` features
        simulation of one-dimensional NMR line-shape of uncoupled spin
        I=1/2 isotopes for the following scenarios --
        
        - At arbitrary macroscopic magnetic flux density,
        - Magic angle spinning (MAS) at arbitrary spin rate,
        - Variable angle spinning (VAS) at arbitrary angle and spin rates,
        - Static line-shape.
        
        For more information, refer to the
        [documentation](https://deepanshs.github.io/mrsimulator/).
        
        ## Installation
        
        We recommend installing [anaconda](https://www.anaconda.com/distribution/)
        distribution for python version 3.6 or higher. The anaconda distribution
        ships with numerous packages and modules including Numpy, Scipy, and Matplotlib
        which are useful packages for scientific datasets.
        
        ### Download mrsimulator package
        
        First, clone and download the ``mrsimulator`` package from Github. If you prefer
        ``git``, type the following in the terminal,
        
            $ git clone git://github.com/DeepanshS/mrsimulator.git
        
        else, [download](https://github.com/DeepanshS/mrsimulator) the package using
        the browser. Once downloaded, use the terminal to navigate to the directory
        containing the package (usually, the folder is named mrsimulator).
        
            $ cd mrsimulator
        
        ### Installing dependencies
        
        Next, install the dependencies of the package. We recommend using ``conda`` to
        install the dependencies, as follows,
        
            $ conda install -c conda-forge openblas --file requirements.txt
        
        ### Building and Installing mrsimulator package
        
        Because the core of the ``mrsimulator`` package is written in C, you will
        require a C-compiler to build and install the package. We recommend the
        following C-compiler for the OS types:
        
        - Mac OS - ``clang``
        - Linux - ``gcc``
        - Windows - ``msvc``
        
        Install the package with,
        
            $ python setup.py install
        
        ## Check your build
        
        If the installation is successful, you should be able to run the following
        [test file](https://raw.github.com/DeepanshS/mrsimulator-test/master/test_file.py?raw=true)
        in your terminal.
        
            $ python test_file.py
        
        This should produce the following figure.
        
        ![alt text](https://raw.githubusercontent.com/DeepanshS/mrsimulator/master/docs/_static/test_output.png)
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.6
