Skip to main content

AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.

Project description

Build Status codecov PyPI version DOI


AiiDA library containing plugins/workflows developed at nanotech@surfaces group from Empa.


  • nanotech_empa.nanoribbon: work chain to characterize 1D periodic systems based on Quantum Espresso.

  • nanotech_empa.gaussian.spin: Work chain to characterize spin properties of molecular systems with Gaussian. Calls multiple child work chains. Steps:

    • Wavefunction stability is tested for each spin multiplicity
    • Geometry is relaxed for the different spin states and ground state is found
    • Property calcuation on the ground state: ionization potential and electron affinity with Δ-SCF, natural orbital analysis in case of open-shell singlet
    • Vertical excitation energies for non-ground state multiplicities
    • Orbitals and densities are rendered with PyMOL (needs to be installed separately as a python library, e.g. from pymol-open-source)


pip install aiida-nanotech-empa

For maintainers

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

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-nanotech-empa-0.7.0.tar.gz (522.7 kB view hashes)

Uploaded Source

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