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        "author": "Jinzhe Zeng",
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            "Natural Language :: English",
            "Operating System :: Microsoft :: Windows",
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            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Software Development :: Libraries :: Python Modules",
            "Topic :: Software Development :: Version Control :: Git"
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        "description": "# Automated Fragmentation AIMD Calculation\n\n[![python version](https://img.shields.io/pypi/pyversions/aimdfragmentation.svg?logo=python&logoColor=white)](https://pypi.org/project/aimdfragmentation)\n[![PyPI](https://img.shields.io/pypi/v/aimdfragmentation.svg)](https://pypi.org/project/aimdfragmentation)\n[![Build Status](https://travis-ci.com/njzjz/aimdfragmentation.svg?branch=master)](https://travis-ci.com/njzjz/aimdfragmentation)\n[![Coverage Status](https://coveralls.io/repos/github/njzjz/aimdfragmentation/badge.svg?branch=master)](https://coveralls.io/github/njzjz/aimdfragmentation?branch=master)\n[![codecov](https://codecov.io/gh/njzjz/aimdfragmentation/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/aimdfragmentation)\n\nA automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).\n\n**Author**: Jinzhe Zeng\n\n**Email**: jzzeng@stu.ecnu.edu.cn\n\n## Requirements\n* [OpenBabel](https://github.com/openbabel/openbabel)\n* [numpy](https://github.com/numpy/numpy)\n* [ASE](https://gitlab.com/ase/ase)\n* [GaussianRunner](https://github.com/njzjz/GaussianRunner)\n\n## Installation\n\n### Using pip\n\n```sh\n$ pip install aimdfragmentation\n\n```\n\n### Build from source\n\nYou should install [Gaussian 16](http://gaussian.com/gaussian16/) and [OpenBabel](http://openbabel.org) first. Then:\n\n```sh\ngit clone https://github.com/njzjz/aimdfragmentation\ncd aimdfragmentation/\npip install .\n```\n\n## Example\n\n### Run a Python program\n\nYou can see [examples/example.py](examples/example.py) as an example, and run with:\n\n```sh\npython example.py\n```\n\n### Run MD with LAMMPS\n\nSee [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:\n\n```\nfix 1 all pyforce C H O\n```",
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