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mbarbry's Projects

avogadrolibs icon avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

ctp icon ctp

charge transport module

gromacswrapper icon gromacswrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, and 2016.x, all with the same Python code) into python scripts.

nao icon nao

Numerical atomic orbital based methods

pyscf icon pyscf

Python module for quantum chemistry

python_tips icon python_tips

Tips and tricks for Python from a science perspective

refdata icon refdata

Benchmark data for density-functional theory method development.

votca icon votca

VOTCA's next generation build system

xtp icon xtp

Extension library for internal quantum-chemical calculations, provides GW-BSE modules and support for exciton dynamics.

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