cstein

This general many-body library enables you to calculate the energy (and energy derived properties) to any order when you interface it properly to a quantum chemistry code.

Language:FortranMIT1 40

megawordsmemoryconverter

Tiny python script to convert between megawords and megabytes

MIT1 30

molecularrotations

A tiny framework for rotations

Language:Python1 30

cclib

Parsers and algorithms for computational chemistry logfiles

Language:PythonLGPL-2.1030

chemtools

tools for chemistry

Language:C++040

dotfiles

My dotfiles for ubuntu 12.04 and various tools

Language:VimL020

jsonxx

A JSON parser in C++

Language:C++MIT030

loprop2mpprop

A converter from DALTON LoProp calculations to MpProp files

Language:PythonBSD-2-Clause030

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Language:C++GPL-2.0030

qml

QML: Quantum Machine Learning

Language:PythonMIT030

ringcurrent

An implementation of ring current effects on protein backbone amide protons

Language:PythonBSD-2-Clause030

tikz2pdf

Illustration on how to convert a TIKZ picture to a pdf

Language:TeXMIT030

towerclimber

Language:C++030