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".
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
Built Distribution
Hashes for aiida_nanotech_empa-1.0.0b7.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | b383add8560e24ebb58dc5f1cb6f48aa587b81d3b97cb1d53b53b5f2f5d771c1 |
|
MD5 | 3333faa478d9e920e752cc529240da59 |
|
BLAKE2b-256 | 39251e2e152c0026e0ad163fd91671708b0894e6ae586a149a67b6975d2cf1fa |
Hashes for aiida_nanotech_empa-1.0.0b7-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b6955f4690dff2152c89d787a31dbd8fad1abbcba9482311bca058e86cedea7f |
|
MD5 | f7998914eeb72e0421d1c2db1a989de8 |
|
BLAKE2b-256 | b4f07175fe532ba723164f7d85b4645aa0a4d16fa106f2782bd82039bf442b98 |