Materials-Consortia / Materials-Consortia/optimade-python-tools
Adding structural fields from v1.3
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- Dominant language
- Python
- Stars
- 91
- Forks
- 54
- PR merge metrics
- No merged PRs in 30d
Description
OPTIMADE v1.3 added quite a few fields for structures:
These can be added to the StructureResourceAttributes
These can be found in the spec changelog for 1.3: https://github.com/Materials-Consortia/OPTIMADE/releases/tag/v1.3.0
e.g., fractional positions, site_coordinate_span, wyckoff positions etc.
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 with the StructureResourceAttributes definition and compare it with the OPTIMADE v1.3 specification changelog linked in the issue. Identify the new structural fields, including fractional positions, site_coordinate_span, and Wyckoff positions, then add the applicable attributes. Done means the v1.3 structural fields are represented by StructureResourceAttributes.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- api
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 65/100