Gaussian Python Packages

pyiron-atomistics

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

goodvibes

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

aarontools

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

cy

Python module to analyse CRISPR-based libraries

fitspy

Generic tool dedicated to fit spectra in python

trasgodp

Local differential privacy mechanisms

causal-field

Gaussian resource-contention fields for multi-agent coordination

spz

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

nautilus-spark

India Macro-Regime Platform - 5-state Gaussian HMM

pycrystal

Utilities for ab initio modeling suite CRYSTAL

gaussianrunner

A script to run Gaussian automatically.

kydlib

Routines for exploratory data analysis.

tesliper

Theoretical Spectroscopist's Little Helper

chemtools

Python tools for quantum chemical calculations

essdistributions

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

pyssian

Parser Library for Gaussian Files

regml

Regularization for Machine Learning-RegML GUI

pyssianutils

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

pyqrc

Quick Reaction Coordinate: normal mode displacement of transition structures

pynkowski

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

kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

curve-distributions

Simple PyPi Package for 🚀✨ helping beginners to contribute to open source projects. Good First Issue😊

bingau

Python project for easy representation of Binomial and Gaussian distributions.

gaussianblur

LibGaussianBlur is a C++ and Py library designed to apply Gaussian blur to images using the Fast Fourier Transform (FFT)