gaussianrunner 1.0.33

A script to run Gaussian automatically.

GaussianRunner

A Python script to run Gaussian automatically and in batches.

Installation

Before you use GaussianRunner, please install Gaussian first.

pip install gaussianrunner

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.