Metadata-Version: 2.1
Name: aiida-nanotech-empa
Version: 1.0.0a0
Summary: AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.
Author: nanotech@surfaces
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Scientific/Engineering
Requires-Dist: aiida-core>=2.0.0,<3.0.0
Requires-Dist: aiida-quantumespresso>=4.1.0
Requires-Dist: aiida-pseudo>=0.8.0
Requires-Dist: aiida-cp2k>=2.0.0b0
Requires-Dist: ase
Requires-Dist: aiida-gaussian>=2.0.0
Requires-Dist: pillow>=8.0.0
Requires-Dist: more-itertools
Requires-Dist: pgtest~=1.3.1 ; extra == "dev"
Requires-Dist: pytest~=6.0 ; extra == "dev"
Requires-Dist: pytest-cov ; extra == "dev"
Requires-Dist: pre-commit>=2.19 ; extra == "dev"
Requires-Dist: bumpver==2022.1119 ; extra == "dev"
Requires-Dist: coverage ; extra == "dev"
Project-URL: Homepage, https://github.com/nanotech-empa/aiida-nanotech-empa
Provides-Extra: dev

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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
```

## 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:

  1. Create a tagged release with bumped version and push it to the repository.
  2. 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.

