Introduction

Cclib.jl is a Julia wrapper around Cclib - an open source library written in Python for parsing and interpreting the results of computational chemistry packages.

Features

• Parsing outputs from 15 different programs: ADF, DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOLCAS, MOPAC, NWChem, ORCA, Psi4, NBO, QChem and Turbomole.

• Further analysis of calculation outputs, such as population analysis.

• Integration with AtomsBase.jl - an interface for atomic geometries.

  • By extension, provides interoperability with libraries that use AtomsBase.jl, such as DFTK.jl, Molly.jl, and InteratomicPotentials.jl.

• Integration with Fermi.jl - quantum chemistry framework written in Julia.

How to install

To install Cclib.jl, start up and type the following into the REPL.

Pkg.add("Cclib")