Extented Julia bindings to cclib library.
# Input files can be found in the in the repo under "test" folder
julia> using Pkg
julia> Pkg.add("Cclib")
julia> using Cclib
julia> mol = ccread("uracil_two.xyz")
julia> keys(mol)
KeySet for a Dict{String, Any} with 4 entries. Keys:
"atomcoords"
"natom"
"atomnos"
"metadata"
julia> mol["natom"]
12-
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.
In the Julia REPL
using Pkg; Pkg.add("Cclib")