{ "info": { "author": "Deepansh J. Srivastava", "author_email": "deepansh2012@gmail.com", "bugtrack_url": null, "classifiers": [ "License :: OSI Approved :: BSD License", "Programming Language :: Python :: 3" ], "description": "\n[![Build Status](https://travis-ci.org/DeepanshS/mrsimulator.svg?branch=master)](https://travis-ci.org/DeepanshS/mrsimulator)\n[![Documentation Status](https://readthedocs.org/projects/mrsimulator/badge/?version=stable)](https://mrsimulator.readthedocs.io/en/stable/?badge=stable)\n\n# mrsimulator\n\n``mrsimulator`` is a library package with methods and tools for fast\nsimulation of solid-state nuclear magnetic resonance (NMR) line-shapes.\nThe library contains routines written in C which are wrapped and made\navailable in python.\n\nThe package is currently under development. At present, `mrsimulator` features\nsimulation of one-dimensional NMR line-shape of uncoupled spin\nI=1/2 isotopes for the following scenarios --\n\n- At arbitrary macroscopic magnetic flux density,\n- Magic angle spinning (MAS) at arbitrary spin rate,\n- Variable angle spinning (VAS) at arbitrary angle and spin rates,\n- Static line-shape.\n\nFor more information, refer to the\n[documentation](https://deepanshs.github.io/mrsimulator/).\n\n## Installation\n\nWe recommend installing [anaconda](https://www.anaconda.com/distribution/)\ndistribution for python version 3.6 or higher. The anaconda distribution\nships with numerous packages and modules including Numpy, Scipy, and Matplotlib\nwhich are useful packages for scientific datasets.\n\n### Download mrsimulator package\n\nFirst, clone and download the ``mrsimulator`` package from Github. If you prefer\n``git``, type the following in the terminal,\n\n $ git clone git://github.com/DeepanshS/mrsimulator.git\n\nelse, [download](https://github.com/DeepanshS/mrsimulator) the package using\nthe browser. Once downloaded, use the terminal to navigate to the directory\ncontaining the package (usually, the folder is named mrsimulator).\n\n $ cd mrsimulator\n\n### Installing dependencies\n\nNext, install the dependencies of the package. We recommend using ``conda`` to\ninstall the dependencies, as follows,\n\n $ conda install -c conda-forge openblas --file requirements.txt\n\n### Building and Installing mrsimulator package\n\nBecause the core of the ``mrsimulator`` package is written in C, you will\nrequire a C-compiler to build and install the package. We recommend the\nfollowing C-compiler for the OS types:\n\n- Mac OS - ``clang``\n- Linux - ``gcc``\n- Windows - ``msvc``\n\nInstall the package with,\n\n $ python setup.py install\n\n## Check your build\n\nIf the installation is successful, you should be able to run the following\n[test file](https://raw.github.com/DeepanshS/mrsimulator-test/master/test_file.py?raw=true)\nin your terminal.\n\n $ python test_file.py\n\nThis should produce the following figure.\n\n![alt text](https://raw.githubusercontent.com/DeepanshS/mrsimulator/master/docs/_static/test_output.png)\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/DeepanshS/MRsimulator/", "keywords": "", "license": "BSD-3-Clause", "maintainer": "", "maintainer_email": "", "name": "mrsimulator", "package_url": "https://pypi.org/project/mrsimulator/", "platform": "", "project_url": 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