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
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-0.5.1.tar.gz
(187.9 kB
view details)
File details
Details for the file aiida-nanotech-empa-0.5.1.tar.gz.
File metadata
- Download URL: aiida-nanotech-empa-0.5.1.tar.gz
- Upload date:
- Size: 187.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.7.1 importlib_metadata/4.10.1 pkginfo/1.8.2 requests/2.27.1 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.9.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | d49a94ba0b60dcaac501da5e66b57a3091202122cedf0fb814ee64627a65e3e3 |
|
| MD5 | b3fba881769c0cdc813f95f55b63f76d |
|
| BLAKE2b-256 | 9bcb022e82fc7f35f7542776e00d560e2f5968a4ae76fa0f5ee53fae2f171f53 |
