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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.

goodvibes

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

nautilus-spark

India Macro Regime - 5-state HMM

fitspy

Generic tool dedicated to fit spectra in python

cy

Python module to analyse CRISPR-based libraries

gaussianrunner

A script to run Gaussian automatically.

pycrystal

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

kydlib

Routines for exploratory data analysis.

trasgodp

Local differential privacy mechanisms

tesliper

Theoretical Spectroscopist's Little Helper

spz

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

pynkowski

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

chemtools

Python tools for quantum chemical calculations

essdistributions

Gaussian&Binomial distributions

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 Methods for Machine Learning

pyqrc

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

gaussianblur

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

kinisot

Compute Kinetic and Equibrium Isotope Effects from compchem outputs

gravpop

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

curve-distributions

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

tfconstrainedgauss

TensorFlow package for estimating constrained precision matrices