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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": "# GaussianRunner\n\n[![python version](https://img.shields.io/pypi/pyversions/gaussianrunner.svg?logo=python&logoColor=white)](https://pypi.org/project/gaussianrunner)\n[![PyPI](https://img.shields.io/pypi/v/gaussianrunner.svg)](https://pypi.org/project/gaussianrunner)\n[![Build Status](https://travis-ci.com/njzjz/gaussianrunner.svg?branch=master)](https://travis-ci.com/njzjz/gaussianrunner)\n[![Coverage Status](https://coveralls.io/repos/github/njzjz/gaussianrunner/badge.svg?branch=master)](https://coveralls.io/github/njzjz/gaussianrunner?branch=master)\n[![codecov](https://codecov.io/gh/njzjz/gaussianrunner/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/gaussianrunner)\n[![Codacy Badge](https://api.codacy.com/project/badge/Grade/cd4677ce1411486da534f62bd9306c2c)](https://www.codacy.com/app/jzzeng/gaussianrunner?utm_source=github.com&utm_medium=referral&utm_content=njzjz/gaussianrunner&utm_campaign=Badge_Grade)\n\nA Python script to run Gaussian automatically and in batches.\n\n**Author**: Jinzhe Zeng\n\n**Email**: jzzeng@stu.ecnu.edu.cn\n\n[![Research Group](https://img.shields.io/website-up-down-green-red/http/computchem.cn.svg?label=Research%20Group)](http://computechem.cn)\n\n## Requirements\n* [Gaussian](http://gaussian.com/)\n* [OpenBabel](https://github.com/openbabel/openbabel)\n* [MPI4PY](https://github.com/mpi4py/mpi4py) (if you need to run with MPI)\n\n## Installation\n\nBefore you use GaussianRunner, please install [Gaussian](http://gaussian.com/) and [OpenBabel](https://github.com/openbabel/openbabel) first.\n\n### With pip\n\n```sh\n$ pip install gaussianrunner\n```\n\n### Build from source\n\n```sh\n$ git clone https://github.com/njzjz/GaussianRunner.git\n$ cd GaussianRunner/\n$ pip install .\n```\n\nYou can test whether the program is running normally:\n```sh\n% python setup.py pytest\n```\n\n## Examples\n### Simple example\n\n```python\n>>> from gaussianrunner import GaussianRunner,GaussianAnalyst\n>>> logfiles=GaussianRunner(keywords='opt freq b3lyp/6-31g(d,p)').runGaussianInParallel('SMILES',['C','C=C','CC','CO','OCCO','C=O','CN','O=O','O'])\n>>> GaussianAnalyst(properties=['free_energy']).readFromLOGs(logfiles)\n[{'name': 'C.log', 'free_energy': -40.49868}, {'name': 'C=C.log', 'free_energy': -78.563562}, {'name': 'CC.log', 'free_energy': -79.786915}, {'name': 'CO.log', 'free_energy': -115.69529}, {'name': 'OCCO.log', 'free_energy': -230.198798}, {'name': 'C=O.log', 'free_energy': -114.498144}, {'name': 'CN.log', 'free_energy': -95.822381}, {'name': 'O=O.log', 'free_energy': -150.272624}, {'name': 'O.log', 'free_energy': -76.416031}]\n```\n\n### Running across nodes with MPI\n\nFirst, install [MPI4PY](https://github.com/mpi4py/mpi4py) and [MPICH 2](https://github.com/pmodels/mpich):\n\n```bash\n$ conda install mpi4py\n```\n\nThen run [mpiexample.py](examples/mpiexample.py) with MPI:\n```bash\n$ mpirun -n 9 --hostfile hostfile python mpiexample.py\n```\n\nThere should be hostfile in the folder.",
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