Metadata-Version: 1.2
Name: mrsimulator
Version: 0.2.0
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)
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        # Mrsimulator
        
        `Mrsimulator` is a python package with methods and tools for simulating
        fast solid-state nuclear magnetic resonance (NMR) line-shapes. The
        core library is written in C, wrapped and made available
        in python for python users.
        
        > :warning: The package is currently under development. We advice using with caution. Bug report are greatly appreciated.
        
        **Features**
        At present, _mrsimulator_ offers fast-simulation of one-dimensional NMR
        line-shape of uncoupled spins for the following scenarios:
        
        - Spin $I=\frac{1}{2}$, and quadrupole $I \ge \frac{1}{2}$,
          (See the list of supported isotopes),
        - Arbitrary macroscopic magnetic flux density,
        - Magic angle spinning (MAS) at arbitrary spin frequency,
        - Variable angle spinning (VAS) at arbitrary angle and spin frequency,
        - 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 for scientific datasets.
        
        ### Using pip
        
        Pip is the probably the easiest way to install python packages.
        We recommend using pip for installing Mrsimulator. PIP is a package manager
        for Python packages, and is included with python version 3.4 and higher.
        
        **Mac and Linux system**
        For mac and linux systems, we provide binary distributions of mrsimulator
        package for python version 3.6-3.8. To install, type the following in the
        terminal,
        
            $ pip install mrsimulator
        
        **Windows**
        For windows, we currently do not provide binary distribution. You'll need to compile and build the mrsimulator library. Please follow the instructions below.
        
        1.  Install dependencies using conda
        
                $ conda install -c conda-forge openblas fftw>=3.3.0 numpy>=1.13.3 cython>=0.29.11
        
        2.  Install mrsimulator using pip
        
                 $ pip install mrsimulator
        
        ### Building from source
        
        #### 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
