Metadata-Version: 2.1
Name: aimdfragmentation
Version: 1.0.26
Summary: AIMD Fragmentation Calculation
Home-page: https://github.com/njzjz/aimdfragmentation
Author: Jinzhe Zeng
Author-email: jzzeng@stu.ecnu.edu.cn
License: UNKNOWN
Description: # Automated Fragmentation AIMD Calculation
        
        [![python version](https://img.shields.io/pypi/pyversions/aimdfragmentation.svg?logo=python&logoColor=white)](https://pypi.org/project/aimdfragmentation)
        [![PyPI](https://img.shields.io/pypi/v/aimdfragmentation.svg)](https://pypi.org/project/aimdfragmentation)
        [![Build Status](https://travis-ci.com/njzjz/aimdfragmentation.svg?branch=master)](https://travis-ci.com/njzjz/aimdfragmentation)
        [![Coverage Status](https://coveralls.io/repos/github/njzjz/aimdfragmentation/badge.svg?branch=master)](https://coveralls.io/github/njzjz/aimdfragmentation?branch=master)
        [![codecov](https://codecov.io/gh/njzjz/aimdfragmentation/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/aimdfragmentation)
        
        A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
        
        **Author**: Jinzhe Zeng
        
        **Email**: jzzeng@stu.ecnu.edu.cn
        
        ## Requirements
        * [OpenBabel](https://github.com/openbabel/openbabel)
        * [numpy](https://github.com/numpy/numpy)
        * [ASE](https://gitlab.com/ase/ase)
        * [GaussianRunner](https://github.com/njzjz/GaussianRunner)
        
        ## Installation
        
        ### Using pip
        
        ```sh
        $ pip install aimdfragmentation
        
        ```
        
        ### Build from source
        
        You should install [Gaussian 16](http://gaussian.com/gaussian16/) and [OpenBabel](http://openbabel.org) first. Then:
        
        ```sh
        git clone https://github.com/njzjz/aimdfragmentation
        cd aimdfragmentation/
        pip install .
        ```
        
        ## Example
        
        ### Run a Python program
        
        You can see [examples/example.py](examples/example.py) as an example, and run with:
        
        ```sh
        python example.py
        ```
        
        ### Run MD with LAMMPS
        
        See [njzjz/Pyforce](https://github.com/njzjz/Pyforce) repository and install Pyforce module. Then rename [examples/example.py](examples/example.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: AIMD Fragmentation
Platform: UNKNOWN
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Software Development :: Version Control :: Git
Requires-Python: ~=3.6
Description-Content-Type: text/markdown
Provides-Extra: test
