aiida-core
https://github.com/aiidateam/aiida-core
Python
The official repository for the AiiDA code
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- Issues
- Move process_state from JSONB attribute to a dedicated column
- Missing migration for source_file attribute
- Improve parsing of SSH config through paramiko when configuring computers
- officially deprecate legacy kpoints module
- Determine which built in exit codes for `CalcJob` have to have set `invalidates_cache=True`
- New AiiDA GaussianCubeData class.
- AiiDA scheduler plugin thinks job is finished while it is still running
- Support for notification data structures (errors, warnings etc.)
- `QueryBuilder`: using `edge_filters` when joining with `with_ancestors` raises
- Add query relationship considering the 'extended' provenance graph
- Docs
- Python not yet supported