Gaussian Python Packages

goodvibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

openwfn

𝐨𝐩𝐞𝐧𝐖𝐅𝐍 — Open wavefunction analysis toolkit for computational chemistry, automation, and AI workflows.

pyiron-atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

spz

SPZ file format handling for Rust and Python, and CLI tools.

kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

cy

Python module to analyse CRISPR-based libraries

pycrystal

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

pyqrc

Quick Reaction Coordinate: normal mode displacement of transition structures

fitspy

Generic tool dedicated to fit spectra in python

krigekit

Integrated Python-Fortran toolkit for variogram analysis, kriging, and geostatistical simulation

gaussianrunner

A Python script to run Gaussian automatically and in batches.

kydlib

Routines for exploratory data analysis.

tesliper

Theoretical Spectroscopist's Little Helper

nautilus-spark

India Macro-Regime Platform - 5-state Gaussian HMM

causal-field

Gaussian resource-contention fields for multi-agent coordination

chemtools

Python tools for quantum chemical calculations

pynkowski

Pynkowski is a Python package to compute Minkowski Functionals, as well as their expected values for different fields.

pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

pyssianutils

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

regml

Regularization for Machine Learning-RegML GUI

xyzsdf

Align a 3D molecular structure to the viewing direction of its 2D SDF depiction

essdistributions

Pip package for Gaussian and Binomial main functionalities like plotting, adding and computing statistics like mean and standard deviation

bingau

Python project for easy representation of Binomial and Gaussian distributions.