/parse-Gaussian

Scripts for parsing a Gaussian output file

Primary LanguagePythonMIT LicenseMIT

Parser Output Gaussian

Set of function to parse an output log file from the software Gaussian.

It is possible to:
	1- Get a txt version of the energy/forces/coordinate/moment
	2- Get a DataFrame (pandas) gaussian object
	3- To transform the input data in the forcebalance format

Getting Started

Use the python notebook parse_gaussian

Authors

  • Matteo Peluso - Initial work -

License

This project is licensed under the MIT License - see the LICENSE.md file for details