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.
1 maintainer
Metadata
1 maintainer
Release files for gaussianrunner 1.0.34
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