aiida-nanotech-empa 1.0.0b0

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