aiida-core
https://github.com/aiidateam/aiida-core
Python
The official repository for the AiiDA code
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- Issues
- Introduce concepts to test different schedulers and their versions
- Exit code integers are not checked to be unique.
- introduce model-dependent immutable fields
- Checkpointing of processes
- Move the `minimum_job_poll_interval` from Computer to AuthInfo
- Verdi export create fails when encountering sealed nodes
- Link documentation on writing CalcJobs from the plugin section
- Add `calcfunction`, `workfunction` to default environment in verdi shell
- Let find_bandgap function (from bands.py): return homo and lumo as well
- verdi code list should hide codes on unconfigured computers
- Docs
- Python not yet supported