berquist/Cclib.jl

Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

Cclib.jl

Extented Julia bindings to cclib library.

Quickstart

# 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

Features

• 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.

• 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.

Installation (Julia ≥ 1.9 Recommended)

In the Julia REPL

using Pkg; Pkg.add("Cclib")