For a healthier code base, eat your vegetables

Fortran Package Manager (fpm)

Fortran Package Manager (fpm)

The simple testing framework

Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)

A plugin to use Nvidia GPU in PySCF package

Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration

The Meson Build System

Efficient And Fully Differentiable Extended Tight-Binding

A conda-forge distribution.

Matplotlib styles for scientific plotting

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Dynamic Radii Adjustment for COntinuum Solvation

oneAPI Math Library (oneMath)

An interactive Fortran playground

GitHub action to setup Fortran compiler and toolchain

Semiempirical Extended Tight-Binding Program Package

Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

Linear algebra acceleration library for PTB

Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

Extended conductor-like polarizable continuum solvation model