https://github.com/aiidateam/aiida-sssp-workflow

sssp verification workflows
https://github.com/aiidateam/aiida-sssp-workflow

Last synced: about 2 months ago
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sssp verification workflows

• Host: GitHub
• URL: https://github.com/aiidateam/aiida-sssp-workflow
• Owner: aiidateam
• License: mit
• Created: 2020-10-29T08:56:13.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2025-04-07T21:08:51.000Z (about 2 months ago)
• Last Synced: 2025-04-13T04:05:39.739Z (about 2 months ago)
• Language: Python
• Size: 22.2 MB
• Stars: 4
• Watchers: 2
• Forks: 2
• Open Issues: 8
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

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README

        
# SSSP workflow

[![Documentation Status](https://readthedocs.org/projects/aiida-sssp-workflow/badge/?version=latest)](https://aiida-sssp-workflow.readthedocs.io/en/latest/?badge=latest)

## For maintainers

To create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update`.

This will:

  1. Create a tagged release with bumped version and push it to the repository.

  2. Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

  - Use the `--dry` option to preview the release change.

  - The release tag (e.g. a/b/rc) is determined from the last release.

    Use the `--tag` option 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: [email protected]