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A Python script to run Gaussian automatically and in batches.
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README.md

GaussianRunner

python version PyPI Coverage Status codecov Codacy Badge

A Python script to run Gaussian automatically and in batches.

Author: Jinzhe Zeng

Email: jzzeng@stu.ecnu.edu.cn

Research Group

Requirements

Installation

Before you use GaussianRunner, please install Gaussian and OpenBabel first.

With pip

$ pip install gaussianrunner

Build from source

$ git clone https://github.com/njzjz/GaussianRunner.git
$ cd GaussianRunner/
$ pip install .

You can test whether the program is running normally:

% python setup.py pytest

Examples

Simple example

>>> 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 and MPICH 2:

$ conda install mpi4py

Then run mpiexample.py with MPI:

$ mpirun -n 9 --hostfile hostfile python mpiexample.py

There should be hostfile in the folder.

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