aiida-core
https://github.com/aiidateam/aiida-core
Python
The official repository for the AiiDA code
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- Issues
- `v3`: Rethinking checkpoint storage
- Feature request: attribute computational-work cost per workflow / per group, for grant and PO accounting
- 🐛 Propagate kill from a paused parent to its children
- `verdi process kill` on a paused process does not kill its children (orphaned sub-processes and HPC jobs)
- Add `ProcessState.PAUSED` state
- Show pause status in process details and status
- Switch to reusable workflows for CI and CD
- ♻️ Consolidate computer configure into computer setup
- Fix filepath executable migration
- ⬆️ Require spglib 2.x for atomic tools
- Docs
- Python not yet supported