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

Project description

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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.

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Source Distribution

aiida-nanotech-empa-0.7.1.tar.gz (522.7 kB view hashes)

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