Materials-Consortia / Materials-Consortia/optimade-python-tools
CIF -> OPTIMADE Structure converter
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 91
- Forks
- 54
- PR merge metrics
- No merged PRs in 30d
Description
In a comment by @ltalirz in an issue concerning turning AiiDA CifData nodes into valid OPTIMADE structures, the notion was formed that a general CIF to OPTIMADE structure format is needed.
This should be possible to include based on the optimade.adapters.Structure class. Here we already have the opposite conversion function in place.
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
Read optimade/adapters/structures/adapter.py and the linked AiiDA discussion first, then compare the existing conversion in the opposite direction. Clarify which CIF inputs and OPTIMADE Structure fields the general converter must support. Done means CIF data can be converted into valid OPTIMADE structures.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- api, backend-api-design
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100