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OpenChemistry / chemicaljson

Development of the Chemical JSON data representation
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Initial version of the Chemical JSON spec #4

Closed cryos closed 7 years ago

cryos commented 7 years ago

Super early, I will iterate on this more

ghutchis commented 7 years ago

Can there be a requirement that if a unit cell (and thus fractional coordinates) are present, then the transformation matrix should be included (albeit optional)? This way, anyone that wants / needs the matrix can use it.

I'm thinking of the Avogadro workflows - we had a discussion that some scripts won't know what to do with 3d fractional coordinates.

cryos commented 7 years ago

Can there be a requirement that if a unit cell (and thus fractional coordinates) are present, then the transformation matrix should be included (albeit optional)? This way, anyone that wants / needs the matrix can use it.

That sounds good to me as an optional element. Do you want me to merge this, and you can make a pull request based on master? I think this is good enough as a first pass, and then we can iterate on it a little more.

ghutchis commented 7 years ago

Sounds fine to me.