PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

Semiempirical Extended Tight-Binding Program Package

The Basic Matrix Library (bml)

Extensive documentation of CADET-Core, CADET-Match and other submodules. Includes interface specification and developer guide.

Extensive tests suite, including order-of-convergence, high-precision reference solutions, and case studies to verify the CADET simulation engine(s).

Research Data Management (RDM) tool for computer simulations: track and version control of input data, code and software versions, output data.

Bayesian Optimization and Design of Experiments

A tool to select a subset of most representative conformers from a large conformational ensemble.

CREST - A program for the automated exploration of low-energy molecular chemical space.