Marcus D. Hanwell
Marcus D. Hanwell
Agreed, strongly recommend one variety of units. Support others, but have a recommended set of units for the format. Agreed conversion factors to apply would then be available.
I am very receptive to optionally including this information, and we already have some proposed improvements related to bonding information. It would be great to understand what would be most...
I think there is value in having them, but agree that it would be preferable to make them optional.
Would this be best served as outputs from a workshop discussing necessary reserved fields? Should we offer some whitelisted fields instead that we will never use, so that applications could...
For me I would go back to concerns we had when we started discussing QCSchema - not tying it to one particular code/implementation. This feels a lot like that is...
I am not aware of any continued effort with Quixote @langner, there were some great ideas and there was a lot of energy around approaches being explored at the time....
So do I, we added them in Chemical JSON quite some time ago. We have never mixed orbitals and periodic boundary conditions together.
Looks good
Added #28 to make these more uniform
I have been working on this in Chemical JSON, and use a number of related arrays to arrange the data in linear arrays following the large array convention we decided...