Metadata-Version: 2.1
Name: mrsimulator
Version: 0.4.0
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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        | Deployment   | [![PyPI version](https://img.shields.io/pypi/v/mrsimulator.svg?style=flat&logo=pypi&logoColor=white)](https://pypi.python.org/pypi/mrsimulator) ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/mrsimulator)                                                                                                                                                                                                                                              |
        | Build Status | [![Travis (.org)](https://img.shields.io/travis/deepanshs/mrsimulator?logo=travis)](https://travis-ci.org/github/DeepanshS/mrsimulator) [![GitHub Workflow Status](<https://img.shields.io/github/workflow/status/deepanshs/mrsimulator/CI%20(pip)?logo=GitHub>)](https://github.com/DeepanshS/mrsimulator/actions) [![Read the Docs](https://img.shields.io/readthedocs/mrsimulator)](https://mrsimulator.readthedocs.io/en/latest/)                                     |
        | License      | [![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://opensource.org/licenses/BSD-3-Clause)                                                                                                                                                                                                                                                                                                                                                 |
        | Metrics      | [![Total alerts](https://img.shields.io/lgtm/alerts/g/DeepanshS/mrsimulator.svg?logo=lgtm)](https://lgtm.com/projects/g/DeepanshS/mrsimulator/alerts/) [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/DeepanshS/mrsimulator.svg?logo=lgtm)](https://lgtm.com/projects/g/DeepanshS/mrsimulator/context:python) [![codecov](https://codecov.io/gh/DeepanshS/mrsimulator/branch/master/graph/badge.svg)](https://codecov.io/gh/DeepanshS/mrsimulator) |
        | Citation     | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3978780.svg)](https://doi.org/10.5281/zenodo.3978780)                                                                                                                                                                                                                                                                                                                                                                 |
        
        `mrsimulator` is an open-source python package for fast computation/analysis of solid-state
        magnetic resonance (NMR) spectra of both crystalline and amorphous 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.
        
        ## Why use mrsimulator?
        
        - It is open-source and free.
        - It is a fast and versatile solid-state NMR simulator of one-dimensional static, MAS,
          and VAS spectra of nuclei experiencing chemical shift (nuclear shielding) and quadrupolar
          coupling interactions.
        - Future release will include simulations of weakly coupled nuclei experiencing J and dipolar
          couplings, and multi-dimensional NMR spectra.
        - It is fully documented with a stable and simple API and is easily incorporated into your
          python scripts and web apps.
        - It is compatible with modern python packages, such as scikit-learn, Keras, etc.
        - Packages using mrsimulator -
          - [mrinversion](https://mrinversion.readthedocs.io/en/latest/)
        
        > **View our example gallery**
        >
        > [![](https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small)](https://mrsimulator.readthedocs.io/en/latest/auto_examples/index.html)
        
        ### Features
        
        The `mrsimulator` package currently offers the following
        
        - **Fast simulation** of one-dimensional solid-state NMR spectra. See our
          [benchmark results](https://mrsimulator.readthedocs.io/en/latest/benchmark.html).
        
        - Simulation of **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.
        
        - **Models** for tensor parameter distribution in amorphous materials.
        
          - Czjzek
          - Extendend Czjzek
        
        ### Goals for the near future
        
        Our current objectives for the future are the following
        
        - Include spectral 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 isotropic/anisotropic sideband correlation spectrum (e.g. PASS and MAT).
          - 2D Dynamic Angle Spinning (DAS), and
          - 2D Magic Angle Flipping (MAF).
        
        For more information, refer to the
        [documentation](https://mrsimulator.readthedocs.io/en/latest/).
        
        ## Installation
        
            $ pip install mrsimulator
        
        Please read our [installation document](https://mrsimulator.readthedocs.io/en/latest/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 :: 4 - Beta
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
Description-Content-Type: text/markdown
Provides-Extra: lmfit
Provides-Extra: matplotlib
