Gaussian Python Packages

pyiron-atomistics

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

krigekit

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

spz

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

aarontools

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

trasgodp

Local differential privacy mechanisms

goodvibes

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

cy

Python module to analyse CRISPR-based libraries

fitspy

Generic tool dedicated to fit spectra in python

pyqrc

Quick Reaction Coordinate: normal mode displacement of transition structures

gaussianrunner

A script to run Gaussian automatically.

pycrystal

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

nautilus-spark

India Macro-Regime Platform - 5-state Gaussian HMM

kydlib

Routines for exploratory data analysis.

chemtools

Python tools for quantum chemical calculations

causal-field

Gaussian resource-contention fields for multi-agent coordination

tesliper

Theoretical Spectroscopist's Little Helper

pyssianutils

A CLI with utils for everyday tasks in CompChem developed with pyssian

pynkowski

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

pyssian

Parser Library for Gaussian Files

regml

Regularization for Machine Learning-RegML GUI

essdistributions

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

gaussianblur

A Python package to apply a super fast Gaussian blur through Fast Fourier Transform

kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

curve-distributions

Various functions on Gaussian and Binomial distributions