Metadata-Version: 2.1
Name: gaussianrunner
Version: 1.0.16
Summary: A script to run Gaussian automatically.
Home-page: https://github.com/njzjz/gaussianrunner
Author: Jinzhe Zeng
Author-email: jzzeng@stu.ecnu.edu.cn
License: UNKNOWN
Description: # GaussianRunner
        
        [![python version](https://img.shields.io/pypi/pyversions/gaussianrunner.svg?logo=python&logoColor=white)](https://pypi.org/project/gaussianrunner)
        [![PyPI](https://img.shields.io/pypi/v/gaussianrunner.svg)](https://pypi.org/project/gaussianrunner)
        [![Build Status](https://travis-ci.com/njzjz/gaussianrunner.svg?branch=master)](https://travis-ci.com/njzjz/gaussianrunner)
        [![Coverage Status](https://coveralls.io/repos/github/njzjz/gaussianrunner/badge.svg?branch=master)](https://coveralls.io/github/njzjz/gaussianrunner?branch=master)
        [![codecov](https://codecov.io/gh/njzjz/gaussianrunner/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/gaussianrunner)
        
        A Python script to run Gaussian automatically and in batches.
        
        **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)
        
        ## Requirements
        * [Gaussian](http://gaussian.com/)
        * [OpenBabel](https://github.com/openbabel/openbabel)
        * [MPI4PY](https://github.com/mpi4py/mpi4py) (if you need to run with MPI)
        
        ## Installation
        
        Before you use GaussianRunner, please install [Gaussian](http://gaussian.com/) and [OpenBabel](https://github.com/openbabel/openbabel) first.
        
        ### With pip
        ```sh
        $ pip install gaussianrunner
        ```
        ### Build from source
        ```sh
        $ git clone https://github.com/njzjz/GaussianRunner.git
        $ cd GaussianRunner/
        $ pip install .
        ```
        
        You can test whether the program is running normally:
        ```sh
        % python setup.py pytest
        ```
        
        ## Examples
        ### Simple example
        
        ```python
        >>> from gaussianrunner import GaussianRunner,GaussianAnalyst
        >>> logfiles=GaussianRunner(keywords='opt freq b3lyp/6-31g(d,p)').runGaussianInParallel('SMILES',['C','C=C','CC','CO','OCCO','C=O','CN','O=O','O'])
        >>> GaussianAnalyst(properties=['free_energy']).readFromLOGs(logfiles)
        [{'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}]
        ```
        
        ### Running across nodes with MPI
        
        First, install [MPI4PY](https://github.com/mpi4py/mpi4py) and [MPICH 2](https://github.com/pmodels/mpich):
        
        ```bash
        $ conda install mpi4py
        ```
        
        Then run [mpiexample.py](examples/mpiexample.py) with MPI:
        ```bash
        $ mpirun -n 9 --hostfile hostfile python mpiexample.py
        ```
        
        There should be hostfile in the folder.
        
Keywords: Gaussian
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: mpi
