aiida-core
https://github.com/aiidateam/aiida-core
Python
The official repository for the AiiDA code
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- Issues
- `IN` batching above 500k values turns graph traversal into full table scans
- ✨ `JsonableData`: take a pydantic model
- `Computer.configure` stores authentication parameter values without validating them
- `core.ssh`: the `asyncssh` backend leaks `asyncssh` errors where the interface promises `OSError`
- Preserve enum types during AiiDA serialization
- Isolate tests for dev environments
- Update migration tests increasing test coverage
- Implement rich ORM fields
- `to_aiida_type` loses the enum for a mixin like `class Spin(str, Enum)`
- Remove Process.kill from public API
- Docs
- Python not yet supported