As part of Google Summer of Code 2023, I've ported the cclib library to Julia's official package registry under Cclib.jl, and have written interoperability layers with other chemical packages in Julia. This work also includes detailed documentation and examples of how to use the library.
- The documentation is available at https://cclib.github.io/Cclib.jl/dev/.
- The full list of commits to the main branch can be viewed here.
- The goals set by the project have been fully accomplished. Cclib.jl is fully functional library that allows Julia-native parsing of quantum chemistry outputs and additional analyses.
In the Julia REPL
using Pkg; Pkg.add("Cclib")-
Parsing outputs from 16 different programs: ADF, DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOLCAS, MOPAC, NWChem, ORCA, Psi4, NBO, QChem and Turbomole.
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Further analysis of calculation outputs, such as population analysis.
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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.
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Integration with Fermi.jl - quantum chemistry framework written in Julia.