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I just looked at some data in 2Dmatpedia. They simulate 2D materials. I however noticed that in one of their structures, some of the atoms stick through the top of the simulation volume. Apparently th…
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I'll throw a wrench into the discussion.
`nelements` should equal `len(elements)`, this is fine.
In an experiment with known impurities, a DB might want to list those impurities but not include the…
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See e.g. [this comment](https://github.com/Materials-Consortia/OPTIMADE/pull/278#discussion_r439469396) and the following.
In particular:
`dimension_types` is optional, but they are important. E.…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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As suggested by @BobHanson, there should be standard means to distinguish between experimental and theoretical structures. This could be a property with boolean/enum values. I would suggest "MUST" lev…
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As described in the README [here](https://github.com/Materials-Consortia/optimade-gateway#known-limitations), pagination and sorting are issues that needs attention.
### Pagination
**Priority**:…
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Discussing the implementation of #210 in `optimade-python-tools` (PR Materials-Consortia/optimade-python-tools#153) with @ltalirz (and @ml-evs) we have found that it is quite unclear what is meant by …
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I have encountered an exception which looks suspicious while utilizing the String enum property with the value YES. The result is that YES becomes true somehow?
My guess is that is has to do with t…
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In implementing a client, I have a hard to time to query and retrieve all 2-dimensional structures - as an example.
In trying to figure this out, I found that there is no way to query for `property(t…
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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 please help out…