Andrius Merkys
Andrius Merkys
@eimrek suggested leaving translation vector only for one of the sites as at least one site will stay in the unit cell, or can be translated there. How about this:...
> @merkys I would leave at least the option to provide both of the translations. In the COD there are multiple non-polymeric molecules that spans several unit cells, so both...
> Workshop: We are happy to merge an explicit bond strucutre datastructure, but we must consider the exact format so the types of queries that one wants to do can...
> The introduction of the SMILES data type will most likely also require some changes similar to those introduced in PR #444 for the timestamp data type. Fair point. However,...
> So, if I read this correctly, they are saying: "But, don't use this, use your own field instead", e.g., `x-optimade-type`? > > The third (IMO very inelegant) option is...
> Lets take it in the open PR on property definitions; I have another thing that should be adjusted in the specification there as well, moving the identifier to "$ID"....
Great, thanks a lot! Are you planning a release with this fix?
Regarding the placement, I noticed that `"provider"` is allowed to appear in `"meta"` of any response, thus it makes sense to me for `"database"` to follow suit (as is suggested...
PR #464 has been opened to add the REs for crystallographic 3D symmetry operators.