OPTIMADE

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The final PR to merge that prepares the 1.2.0 release. Closes #429

ml-evs

Serve multiple rendered HTML specification versions from `gh-pages` branch

4

Now #378 is merged, I would like to go through and manually update the gh pages branch to include HTML builds of our old spec versions (potentially with minor tweaks...

ml-evs

The development build of the spec lost its padding during code review, this PR reintroduces it.

ml-evs

OPTIMADE v1.2 release planning

14

Following from @merkys's comment on the mailing list, we should begin preparations for a v1.2 release. I think I also foolishly "volunteered" to manage this release a while ago, but...

ml-evs

The road to trajectories

9

This issue duplicates #428 and #34. It is meant to be a short checklist of our current agreed path to get "trajectories" into the OPTIMADE standard. People listed as trajectory...

rartino

Adding the `property_ranges` query parameter and associated metadata

13

This PR describes how a client can request a specific part of a property that is returned as partial data. I have tried to keep things as much as possible...

JPBergsma

Removing property definitions from main specification text?

2

Now that #445 is merged, should we remove the property definitions from `optimade.rst`? It does not seem ideal that we have two set of "competing" definitions that could diverge going...

rartino

InChIKey property

11

This PR adds [InChIKey property](https://en.wikipedia.org/wiki/International_Chemical_Identifier#InChIKey) for structure entries. InChIKey is a chemical structure descriptor alternative to SMILES (proposed in #368). InChIKey is said to avoid the the ambiguity the SMILES...

merkys

Add `bonds` for structure type entries

10

In issue #426 I proposed adding more chemical properties to OPTIMADE structures. This PR implements [my suggestion](https://github.com/Materials-Consortia/OPTIMADE/issues/426#issuecomment-1434603619) on representation of chemical connectivity between pairs of sites in OPTIMADE: ```json {...

merkys

Reserve sub-namespace for index databases

1

We've discussed in the past how it can be a bit inconvenient how to handle the URLs/subdomains one need for the real database and the index meta-db to participate in...

rartino