Materials-Consortia / Materials-Consortia/optimade-python-tools
Possible conversion issues with large unit cells
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- Dominant language
- Python
- Stars
- 91
- Forks
- 54
- PR merge metrics
- No merged PRs in 30d
Description
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.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reproducing the large-unit-cell rendering problem in the Voilà OPTIMADE Client and trace the conversion to CIF, checking the lattice vector and unit-cell information before and after conversion. Compare failures in the supporting library with the local conversion functions; the issue is done when the cause is identified and large unit cells retain the required information for the structure viewer.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100