Metadata-Version: 2.1
Name: mdproptools
Version: 0.0.4
Summary: mdproptools contains MD analysis tools
Home-page: https://github.com/molmd/mdproptools
Author: Rasha Atwi, Matthew Bliss, Maxim Makeev
Author-email: rasha.atwi@stonybrook.edu, matthew.bliss@stonybrook.edu, maxim.makeev@stonybrook.edu
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy (>=1.21.1)
Requires-Dist: matplotlib (>=3.3.1)
Requires-Dist: scipy (>=1.5.2)
Requires-Dist: pandas (>=1.1.2)
Requires-Dist: seaborn (>=0.11.0)
Requires-Dist: statsmodels (>=0.12.0)
Requires-Dist: numba (==0.56.4)
Requires-Dist: llvmlite (==0.39.1)
Requires-Dist: doepy (>=0.0.1)

# <img alt="mispr" src="docs/logo.png" width="500">

# MDPropTools: MD Property Tools 

**Rasha Atwi, Matthew Bliss, Maxim Makeev, and Nav Nidhi Rajput**

**Stony Brook University** 

# Table of Contents 

# Introduction 
MDPropTools is a Python package for computing structural and dynamical properties from 
LAMMPS trajectory and output files. 

- **Source:** https://github.com/molmd/mdproptools

# Installation
MDPropTools can be installed using pip:
````
pip install mdproptools
````
Or by cloning the repository and running the setup script:
````
git clone https://github.com/molmd/mdproptools.git
cd mdproptools
python setup.py install
````

# Usage 

# Citation 
If you use MDPropTools in your research, please cite the following paper:
- Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). [MISPR: An automated infrastructure for high-throughput DFT and MD simulations](https://www.nature.com/articles/s41598-022-20009-w). Scientific Reports, 12(1), 1-16.


