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avogadro-container

Container version of avogadro1 for distros not supporting avogadro1 anymore

cefine

commandline define

cmake_proj

cool-gifs-for-github

🤝 Awesome List of GIFs & avatars to use in GitHub.

cp2k

Quantum chemistry and solid state physics software package

cpcm-x

Extended conductor-like polarizable continuum solvation model

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

dftbplus

DFTB+ general package for performing fast atomistic simulations

ford

Automatically generates FORtran Documentation from comments within the code.

fortran2018-examples

Fortran 2018 standard examples with broad applications

fpm

Fortran Package Manager (fpm)

homebrew-qc

Brew formulas for xtb and related quantum chemistry programs

lfortran

Official main repository for LFortran

lmod

Lmod: An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy

magical_universe

Awesome Python features explained using the world of magic

mctc-lib

Modular computation tool chain library

meson

The Meson Build System

multicharge

Electronegativity equilibration model for atomic partial charges

neural-fortran

A parallel framework for deep learning

nlopt-f

Fortran bindings for the NLopt library

numsa

Solvent accessible surface area calculation

nwchem

NWChem: Open Source High-Performance Computational Chemistry

onemkl

oneAPI Math Kernel Library (oneMKL) Interfaces

playground

An interactive Fortran playground

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

ptb

Generalized tight-binding program

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

pyscf

Python module for quantum chemistry

pysisyphus

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

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn