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 --major/--minor/--patch.
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:
- Use the
--dryoption to preview the release change. - The release tag (e.g. a/b/rc) is determined from the last release.
Use the
--tagoption to switch the release tag.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
File details
Details for the file aiida-nanotech-empa-0.6.2.tar.gz.
File metadata
- Download URL: aiida-nanotech-empa-0.6.2.tar.gz
- Upload date:
- Size: 519.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.1 CPython/3.9.13
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 56b18cc6b581e8c420c1090b076f5cf774a9ee7bd0ecf8d02e52b128446c966c |
|
| MD5 | 11966fa25f5db3d3cea329518da2a455 |
|
| BLAKE2b-256 | 941ff883726c39d8ff1dd810477912ed0435a873fc79356680f2d934819b03fd |
