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

pip install aiida-nanotech-empa==1.0.0b7


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 --dry --major (--minor/--patch). This will display the changes that will be made to the repository - check them carefully.

Once you are happy with the changes, remove the --dry option and re-execute the command. 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:

  • The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag beta (alpha/gamma) option to switch the release tag.


We acknowledge support from: