Obligations of Partner Codes

[loriab]

Should there be lists of light to full obligations for partner codes, both on the JSON-producing and JSON-consuming side?

for example,

• outputs QM portion of Molecule into JSON (QC program)
• can run a geometry optimization from a JSON input (QC program)
• tests its JSON input/output alongside usual testing scheme (ALL)
• plots orbitals from JSON schema basis sets and densities (Viz program)
• returns JSON vibrational modes from JSON Hessian (vibrational analysis program)

[cryos]

It would be great to develop a notion on the level of support offered, maybe basic, intermediate, advanced, and complete or similar.

[dgasmith]

I like the idea of constructing a list of thing that a program must, do and then attaching them to tiers. Something like:

• A: Verifies input JSON for completeness
• B: Exports energy/gradient/Hessian quantities
• C: Runs QM "workflows" (optimization, response, spectra, etc)
• D: Exports Wavefunction quantities (orbitals, eigenvalues, densities)
• E: Convert atomic-orbital quantities to a common representation
• F: Adhere to a common set of input and output variables

To meet the various levels of interoperability QM programs must do:
Level 1 - A, B, C
Level 2 - A, B, C, F
Level 3 - A, B, C, D, E, F

The two definition approach could be useful as some programs could offer items of their "interoperability level".

[cryos]

This sounds like the right direction to me, maybe reorder so that each level is ABC, ABCD, ABCDEF :-)