@ghutchis Is there a more up-to-date specification of chemical JSON than https://wiki.openchemistry.org/Chemical_JSON?

Codecov Report

Merging #50 (9c134f3) into main (f02b590) will decrease coverage by 1.01%.
The diff coverage is 58.57%.

@@            Coverage Diff             @@
##             main      #50      +/-   ##
==========================================
- Coverage   69.80%   68.78%   -1.02%     
==========================================
  Files          60       64       +4     
  Lines        7616     8403     +787     
  Branches     2232     2503     +271     
==========================================
+ Hits         5316     5780     +464     
- Misses        739      873     +134     
- Partials     1561     1750     +189     

Help us with your feedback. Take ten seconds to tell us how you rate us.

I don't know, for example, if anything "in the wild" only prints the lattice parameters. For a while now, Avogadro writes the lattice vectors, e.g.

KBr.txt

Happy to continue the discussion. I'm building up the interactive optimization and several people (including myself) would like to use xtb methods. Being able to write cjson instead of Turbomole coords would be nice, although I implemented that recently.

On the writer side, there's a lot that can be supported or improved. Happy to continue the conversation - probably better on the chemicaljson repository.

I think I got the format implemented now. Avogadro 2 happily reads the cjson files I'm producing.

@awvwgk Could the support for cjson be mentioned in the docs? :)

Please open an issue in the respective repo in the future.

Updating the table in grimme-lab/xtb_docs#115

Sure, sorry! Still getting used to the structure of open source projects e.g. that docs are typically in a separate repo