Materials-Consortia / Materials-Consortia/optimade-python-tools
Check "truth" of CIF exporter
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- Dominant language
- Python
- Stars
- 91
- Forks
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Description
Can someone clarify whether that structure is "correct", as displayed by recent VESTA versions?
If it isn't, maybe we should consider converting to fractionals in the cif exporter (until fractional is added to optimade)? We would have to be careful to deal with e.g. indeterminate lattice vectors and so on, but if the point is to make a file usable by viewers, then its probably worth the effort.
Originally posted by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/issues/271#issuecomment-630187598
Answer by @CasperWA in the same issue:
I guess we could retrieve a CIF file from somewhere, e.g., COD, run it through our functions, export it, and see how they match up?
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 at the CIF exporter and inspect how its output represents structures for recent VESTA versions. Retrieve a reference CIF, such as one from COD, run it through the project’s functions, and compare the exported result. Done means determining whether the structure is correct and whether fractional coordinates should be supported, including cases with indeterminate lattice vectors.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100