Gaussian Python Packages

pyiron-atomistics

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

9K 52 18

aarontools

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

3K 58 9

goodvibes

A python program to compute corrections to thermochemical data from frequency calculations

2K 159 54

fitspy

Generic tool dedicated to fit spectra in python

1K 9 0

nautilus-spark

India Macro Regime - 5-state HMM

1K 0 0

Python module to analyse CRISPR-based libraries

1K 14 4

gaussianrunner

A script to run Gaussian automatically.

476 7 2

trasgodp

Local differential privacy mechanisms

399 2 0

pycrystal

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

393 11 1

kydlib

Routines for exploratory data analysis.

369 29 5

tesliper

Theoretical Spectroscopist's Little Helper

301 7 0

spz

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

296 3 2

essdistributions

Gaussian&Binomial distributions

203 1 0

chemtools

Python tools for quantum chemical calculations

190 21 8

pynkowski

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

188 28 7

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.

186 19 0

pyssianutils

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

179 4 0

regml

Regularization Methods for Machine Learning

140 6 2

pyqrc

A Python program to project computed structures along normal modes for Quick Reaction Coordinate calculations

138 43 16

gaussianblur

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

108 5 0

gravpop

Gravitational-wave population inference allowing narrow population features with minimal edge bias

100 5 0

kinisot

Compute Kinetic and Equibrium Isotope Effects from compchem outputs

100 23 7

curve-distributions

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

86 20 7

tfconstrainedgauss

TensorFlow package for estimating constrained precision matrices

84 0 1