https://github.com/njzjz/gaussianrunner

A Python script to run Gaussian automatically and in batches.
https://github.com/njzjz/gaussianrunner

gaussian python

Last synced: 3 months ago
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A Python script to run Gaussian automatically and in batches.

• Host: GitHub
• URL: https://github.com/njzjz/gaussianrunner
• Owner: njzjz
• License: lgpl-3.0
• Created: 2018-09-08T08:05:39.000Z (over 6 years ago)
• Default Branch: master
• Last Pushed: 2024-10-21T17:34:06.000Z (3 months ago)
• Last Synced: 2024-10-22T07:48:35.445Z (3 months ago)
• Topics: gaussian, python
• Language: Python
• Size: 93.8 KB
• Stars: 7
• Watchers: 3
• Forks: 2
• Open Issues: 3
• Metadata Files:
  • Readme: docs/README.md
  • License: LICENSE

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README

        
# 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)

[![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.

## Installation

Before you use GaussianRunner, please install [Gaussian](http://gaussian.com/) first.

```sh

pip install gaussianrunner

```

You can test whether the program is running normally:

```sh

python setup.py pytest

```

## Examples

### Simple example

```py

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)

```

```py

[

    {"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.