Skip to main content

Package for the AiiDA SSSP workflow

Project description

SSSP workflow

Documentation Status

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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

aiida_sssp_workflow-4.2.3.tar.gz (795.1 kB view hashes)

Uploaded Source

Built Distribution

aiida_sssp_workflow-4.2.3-py3-none-any.whl (1.1 MB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page