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optimade-python-tools has reached v1.0.0!
We have decided to make this first major release at this point due to the arduous migration to pydantic v2 between v1.0.0 and v0.25.3. This will allow for …
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There are many issues in the OPTIMADEStructureAttributes datamodel.
`nelements` is used both as a dimension and as a property. It can only be one of them, in this `nelements`.
Same with `nsites`…
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Insufficient space group descriptions
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I spent some time investigating the slowness of the `li-ion-conductors` optimade database.
Here's the info endpoint: https://dev-optimade.materialscloud.org/archive/li-ion-conductors/v1/info
Acc…
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### Expected behavior
schnet_dgl.py example should run in environment without torch_geometric
### Actual behavior
Running the schnet_dgl example in an environment without pytorch geometric it crash…
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### Expected behavior
m3gnet_dgl example runs without error
### Actual behavior
the example crashes during the first epoch
```
/home/sjonathan/anaconda3/envs/fireworks_forcefield/lib/python3.10/s…
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When trying to query e.g. odbx, all filters return an error about `page_number=0` being requested. OPTIMADE standardizes 3 different pagination types, number-based, offset-based an cursor-based. `page…
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This point was raised on the forums (by @oarcelus) here: https://matsci.org/t/cod-response-does-not-include-response-fields-in-next-link/39530.
Currently the pymatgen `OptimadeRester` (and presumab…
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**Submitting author:** @markus1978 (Markus Scheidgen)
**Repository:** https://github.com/nomad-coe/nomad
**Branch with paper.md** (empty if default branch): paper
**Version:** v1.2.1
**Editor:** @zhub…
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Some database backends have limitations on the depth of pagination into a filter, for example Elasticsearch by default does not allow random access to pages of results beyond the first 10000 results.
…