njzjz / gaussianrunner

A Python script to run Gaussian automatically and in batches.

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.