Dorothy.jl

Julia package for molecular structure manipulation and analysis

License

You can use Dorothy under the terms of the MIT License; see LICENSE.md in the project files, or License in the online documentation.

Status

Dorothy is in early development, and targets Julia 1.x.

Dorothy is not a registered package. You can add it to your Julia environment by giving the URL to its repository. The unregistered packages Formats, FormatCodecs and FormatStreams are required as dependencies and can be installed in the same manner.

using Pkg

Pkg.add(PackageSpec(url="https://github.com/ofisette/Formats.jl"))
Pkg.add(PackageSpec(url="https://github.com/ofisette/FormatCodecs.jl"))
Pkg.add(PackageSpec(url="https://github.com/ofisette/FormatStreams.jl"))
Pkg.add(PackageSpec(url="https://github.com/ofisette/Dorothy.jl"))

Documentation

Documentation is available online, and can be built from the project files. Documentation for the the public API is also available directly from the Julia REPL.

Citing

If you use Dorothy in your research, please cite the software in your publications. There is currently no published work describing Dorothy, but it can still be cited as follows:

Olivier Fisette. Dorothy: Julia package for molecular structure manipulation and analysis, version 0.1, 2019. https://github.com/ofisette/Dorothy.jl

Community

Dorothy is developed by Olivier Fisette in the Molecular Simulation Group of Lars V. Schäfer at the Center for Theoretical Chemistry of Ruhr-University Bochum, Germany.

Contributions, bug reports and feature suggestions are welcome. Development is tracked in the project’s repository.