aiida-core
https://github.com/aiidateam/aiida-core
Python
The official repository for the AiiDA code
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- Issues
- Enable `ProcessBuilderNamespace` functionality to provide interactive builders for `Dict` and its sub classes
- Perform basic tests of the scheduler interfaces
- Provide AiiDA configuration through environment variables
- Ensure that children processes are properly killed when parent killed and clean up nodes
- QueryBuilder: with_ancestors does not work as some might expect (+ speed issues)
- Caching and remote folders
- Add a possibility to insert string before the mpirun command
- Improve docstring formatting in outline part of the sphinx directive
- direct scheduler: kill the job after time exceeded.
- "Store in the DB what you want to query for"
- Docs
- Python not yet supported