New maintainer team

[awvwgk]

With the final release I'm going to orchestrate coming up (6.6.0) it is time to discuss the future of the xtb project. This project will of course continue to be supported by our group and we already have a team interested in supporting xtb going forward. Many thanks to Marcel (@marcelmbn), Thomas (@Thomas3R), Albert (@Albkat), and Christoph (@cplett) for volunteering.

Since the primary reason for having xtb developed as open source project is the possibility to enable community contributions, I also want to encourage new and previous contributor to remain active in the development process of this project.

This issue should track the current status of the project as well as associated assets.

Current Status

• reference implementation for xTB Hamiltonian and GFN-FF method
• support for meson and CMake build systems
• support for GFortran and Intel compilers
• support for Linux, MacOS, Windows and FreeBSD
  • official distributions for Linux (static, conda-forge), MacOS (conda-forge, brew), and Windows (static)
• C bindings (Python bindings are discussed in https://github.com/grimme-lab/xtb-python/issues/76)
• integrated with several program packages (IO interface: crest, Orca, ... or API: QCEngine, Scine, ...)
• IO wrapper for other program packages: Orca, Turbomole, MOPAC

Dependencies

• grimme-lab/mctc-lib
  • jacobwilliams/json-fortran (optional)
• fortran-lang/test-drive (testing)

Project assets

• readthedocs
  • https://xtb-docs.readthedocs.io/ (source, project)
• conda-forge feedstock
  • conda-forge/xtb-feedstock
• homebrew tap
  • grimme-lab/homebrew-qc