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
--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.
Project details
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
aiida_nanotech_empa-1.0.0b0.tar.gz
(978.7 kB
view hashes)
Built Distribution
Close
Hashes for aiida_nanotech_empa-1.0.0b0.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1a2eebbfaeebf3c19e2bae38b0adab99699da2d4ed4e6ddcb81a6cdcd777598c |
|
MD5 | 601c146fb3036424fcbe4e191ab50b06 |
|
BLAKE2b-256 | 7f5f5a1a5a1bd0603f62724d2998fdd6c1554272b39503d20a308956fd0236d3 |
Close
Hashes for aiida_nanotech_empa-1.0.0b0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4a536f4732fe1be440d763cb2686fb06ff981a0b61b10e7f7373162145c91cf4 |
|
MD5 | c7c5c21c090ba933804a46b76f1d2600 |
|
BLAKE2b-256 | 7bb99af2b174da39609d042ad071672c8de02bc80614c92454b71d35170e68b7 |