A python toolbox for simulating NMR spectra
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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/).
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.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size mrsimulator-0.1.2-cp36-cp36m-manylinux1_x86_64.whl (13.9 MB)||File type Wheel||Python version cp36||Upload date||Hashes View hashes|
|Filename, size mrsimulator-0.1.2-cp37-cp37m-macosx_10_7_x86_64.whl (238.8 kB)||File type Wheel||Python version cp37||Upload date||Hashes View hashes|
|Filename, size mrsimulator-0.1.2-cp37-cp37m-manylinux1_x86_64.whl (13.9 MB)||File type Wheel||Python version cp37||Upload date||Hashes View hashes|
|Filename, size mrsimulator-0.1.2.tar.gz (282.6 kB)||File type Source||Python version None||Upload date||Hashes View hashes|
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