Metadata-Version: 2.1
Name: kconmd
Version: 1.0.17
Summary: Molecular dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kcon).
Home-page: https://github.com/njzjz/kconmd
Author: Jinzhe Zeng
Author-email: jzzeng@stu.ecnu.edu.cn
License: UNKNOWN
Description: # kconMD (k-Bags Convolutional Neural Network Molecular Dynamics)
        
        [![python version](https://img.shields.io/pypi/pyversions/kconmd.svg?logo=python&logoColor=white)](https://pypi.org/project/kconmd)
        [![PyPI](https://img.shields.io/pypi/v/kconmd.svg)](https://pypi.org/project/kconmd)
        [![Build Status](https://travis-ci.com/njzjz/kconmd.svg?branch=master)](https://travis-ci.com/njzjz/kconmd)
        [![Coverage Status](https://coveralls.io/repos/github/njzjz/kconmd/badge.svg?branch=master)](https://coveralls.io/github/njzjz/kconmd?branch=master)
        [![codecov](https://codecov.io/gh/njzjz/kconmd/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/kconmd)
        
        Molecular Dynamics (MD) simulations supported by [k-Bags Convolutional Neural Network (kCON)](https://github.com/njzjz/kcon).
        
        **Author**: Jinzhe Zeng
        
        Email: jzzeng@stu.ecnu.edu.cn
        
        [![Research Group](https://img.shields.io/website-up-down-green-red/http/computchem.cn.svg?label=Research%20Group)](http://computechem.cn)
        
        ## Acknowledgement
        
        Many thanks to [Xin Chen](https://github.com/Bismarrck) for his help and development of [kCON](https://github.com/Bismarrck/kcon).
        
        ## Requirements
        
        * [numpy](https://github.com/numpy/numpy)
        * [scipy](https://github.com/scipy/scipy)
        * [matplotlib](https://github.com/matplotlib/matplotlib)
        * [scikit-learn](https://github.com/scikit-learn/scikit-learn)
        * [ASE](https://wiki.fysik.dtu.dk/ase/)
        * [TensorFlow](https://github.com/tensorflow/tensorflow)
        
        ## Installation
        
        ### With pip
        
        ```sh
        pip install kconmd
        ```
        
        ### Build from source
        
        ```sh
        $ git clone https://github.com/njzjz/kconmd
        $ cd kconmd/
        $ pip install .
        ```
        
        ## Examples
        
        ### Simple example
        
        See [examples/example.py](examples/example.py).
        
        ### Client–server model
        
        See [examples/server.py](examples/server.py) and [examples/client.py](examples/client.py).
        
        ### Run MD with LAMMPS
        
        See [njzjz/Pyforce](https://github.com/njzjz/Pyforce) repository and install Pyforce module. Then rename [examples/client.py](examples/client.py) as `force.py` and put it where you run LAMMPS. Add a line in the LAMMPS input file:
        ```
        fix 1 all pyforce C H O
        ```
        
Keywords: molecular dynamics kcon
Platform: UNKNOWN
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Software Development :: Version Control :: Git
Requires-Python: ~=3.6.0
Description-Content-Type: text/markdown
Provides-Extra: tf_gpu
Provides-Extra: test
Provides-Extra: tf
