aiida-sssp-workflow

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:

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: jusong.yu@psi.ch