[Request for comments] Publish in JOSS?

[awvwgk]

The MCTC library has been around for a while and is supporting quite a few packages for reading different computational chemistry input formats. Maybe it is worth to put some time to publish the current state of the repository in a software paper with the Journal of Open Source Software (JOSS).

Why is it needed?

• Single library for geometry input formats shared between several Fortran packages (xtb, tblite, dftd4, s-dftd3, etc.)
• 11 support geometry formats for input and output (xyz, sdf/mol, pdb, cjson, qcschema, gaussian, gen, fhi-aims, qchem, turbomole, vasp)

Uniqueness in this library

• Full Fortran implementation
• Detailed error reporting

Adoption outside xTB based software

• Do we know of any library outside our own libraries which adopts this library?
• Should be proactive and integrate this library with other Fortran packages? (maybe DFTB+ or MOPAC)

Alternative libraries

• https://open-babel.readthedocs.io/ (C++, ~110 formats)
• https://github.com/chemfiles/chemfiles (C++, 25 formats)
• https://github.com/cclib/cclib (Python, 16 formats)
• https://wiki.fysik.dtu.dk/ase/ (Python, ~100 formats)