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Materials-Consortia / optimade-python-tools

Tools for implementing and consuming OPTIMADE APIs in Python
https://www.optimade.org/optimade-python-tools/
MIT License
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Possible conversion issues with large unit cells #767

Open CasperWA opened 3 years ago

CasperWA commented 3 years ago

In the Voilà OPTIMADE Client, large unit cells sometimes do not render in the structure viewer, while the lattice vector information seems to definitely be present. It seems this is not just an issue of the viewer software (nglview), but one of the conversion functions. At least according to @giovannipizzi, who found that the unit cell information was missing for some structures after converting them to CIF. It might be good to investigate whether this is due to a supporting library failing to handle very large unit cells or there's an error in our local conversion functions.

CasperWA commented 3 years ago

As an example, one can use the first entry from the Materials Cloud -> CURATED covalent organic frameworks database (id=47607). Note, the CIF conversion is done using the optimade local CIF conversion function - the same for the PDB conversion. All other available formats are generated through ASE.