https://github.com/cclib/cclib.jl

Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
https://github.com/cclib/cclib.jl

cclib computational-chemistry hacktoberfest julia pycall quantum-chemistry

Last synced: 4 months ago
JSON representation

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

• Host: GitHub
• URL: https://github.com/cclib/cclib.jl
• Owner: cclib
• License: other
• Created: 2022-01-24T16:14:13.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2025-02-17T03:09:52.000Z (12 months ago)
• Last Synced: 2025-09-05T20:10:09.351Z (5 months ago)
• Topics: cclib, computational-chemistry, hacktoberfest, julia, pycall, quantum-chemistry
• Language: Julia
• Homepage: https://cclib.github.io/Cclib.jl/
• Size: 590 KB
• Stars: 10
• Watchers: 4
• Forks: 1
• Open Issues: 5
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Citation: CITATION.bib

Awesome Lists containing this project

README

          
[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://cclib.github.io/Cclib.jl/dev/)

[![Latest release](https://img.shields.io/github/release/cclib/Cclib.jl.svg)](https://github.com/cclib/Cclib.jl/releases/latest)

[![CI](https://github.com/cclib/Cclib.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/cclib/Cclib.jl/actions/workflows/CI.yml)

[![Cclib Downloads](https://shields.io/endpoint?url=https://pkgs.genieframework.com/api/v1/badge/Cclib)](https://pkgs.genieframework.com?packages=Cclib)

[![license](http://img.shields.io/badge/license-BSD-blue.svg?style=flat)](https://github.com/cclib/cclib/blob/master/LICENSE)

# Cclib.jl

Extented Julia bindings to [cclib](https://github.com/cclib/cclib) library.

## Quickstart

```Julia

# 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](https://github.com/JuliaMolSim/AtomsBase.jl) - an interface for atomic geometries.

    - By extension, provides interoperability with libraries that use AtomsBase.jl, such as [DFTK.jl](https://github.com/JuliaMolSim/DFTK.jl), [Molly.jl](https://github.com/JuliaMolSim/Molly.jl), and [InteratomicPotentials.jl](https://github.com/cesmix-mit/InteratomicPotentials.jl).

- Integration with [Fermi.jl](https://github.com/FermiQC/Fermi.jl) - quantum chemistry framework written in Julia.

## Installation (Julia ≥ 1.9 Recommended)

In the Julia REPL

```julia

using Pkg; Pkg.add("Cclib")

```