aiida-nanotech-empa

aiida-nanotech-empa

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

Contents:

• 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)

Installation

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.

Acknowledgements

We acknowledge support from:

• the NCCR MARVEL funded by the Swiss National Science Foundation;
• the swissuniversities P-5 project "Materials Cloud".