Metadata-Version: 2.1
Name: aiida_sssp_workflow
Version: 4.2.3
Summary: Package for the AiiDA SSSP workflow
Home-page: https://github.com/aiidateam/aiida-sssp-workflow
Author: Jusong Yu
Author-email: jusong.yu@psi.ch
License: MIT
Project-URL: Bug Tracker, https://github.com/aiidateam/aiida-sssp-workflow/issues
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Framework :: AiiDA
Classifier: Development Status :: 5 - Production/Stable
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: aiida-core[atomic_tools]~=2.4
Requires-Dist: aiida-quantumespresso~=4.3.0
Provides-Extra: dev
Requires-Dist: bumpver==2021.1114; extra == "dev"
Requires-Dist: pre-commit==2.10.0; extra == "dev"
Provides-Extra: tests
Requires-Dist: pgtest>=1.3.1,~=1.3; extra == "tests"
Requires-Dist: pytest~=6.2; extra == "tests"
Requires-Dist: pytest-regressions~=2.2; extra == "tests"

# 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: jusong.yu@psi.ch
