AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.
Project description
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:
- Create a tagged release with bumped version and push it to the repository.
- 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".
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