Metadata-Version: 2.1
Name: aiida-nanotech-empa
Version: 0.4.2
Summary: AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.
Home-page: https://github.com/nanotech-empa/aiida-nanotech-empa
Author: nanotech@surfaces
Author-email: 
License: MIT
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Provides-Extra: testing
Provides-Extra: pre-commit
License-File: LICENSE

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# 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](https://github.com/schrodinger/pymol-open-source/tree/v2.4.0))

## Installation

```shell
pip install aiida-nanotech-empa
```


