Package for the AiiDA SSSP workflow
Project description
SSSP workflow
For maintainers
To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update.
This will:
- Create a tagged release with bumped version and push it to the repository.
- Trigger a GitHub actions workflow that creates a GitHub release.
Additional notes:
- Use the
--dryoption to preview the release change. - The release tag (e.g. a/b/rc) is determined from the last release.
Use the
--tagoption to switch the release tag.
Logger level
The aiida-core logger level is recommened to set to REPORT as default.
In workflow, process related messages are pop to daemon logger in REPORT level.
If process finished with none-zero exit_code, log a waring message.
While for debug purpose, the INFO level is for showing the parameters infomations when processes are launched.
Issues of version
- v3.0.1:
- nowf not turned on for saving inode purpose, fixed in next version
- the dual value of NC/SL is 8 for precision measure and bands for norm-conserving pseudopotentials, better to be 4. fixed in next version
- the dual value for high dual elements is 8 for non-NC pseudopotentials, better to be 16. fixed in next version
License
MIT
Contact
📧 email: jusong.yu@psi.ch
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