Metadata-Version: 2.1
Name: aiida-nanotech-empa
Version: 0.7.1
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
License: MIT
Description: [![Build Status](https://github.com/nanotech-empa/aiida-nanotech-empa/workflows/ci/badge.svg?branch=master)](https://github.com/nanotech-empa/aiida-nanotech-empa/actions)
        [![codecov](https://codecov.io/gh/nanotech-empa/aiida-nanotech-empa/branch/develop/graph/badge.svg?token=52ACMY55UQ)](https://codecov.io/gh/nanotech-empa/aiida-nanotech-empa)
        [![PyPI version](https://badge.fury.io/py/aiida-nanotech-empa.svg)](https://badge.fury.io/py/aiida-nanotech-empa)
        [![DOI](https://zenodo.org/badge/275159349.svg)](https://zenodo.org/badge/latestdoi/275159349)
        
        # 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.
        
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
Provides-Extra: dev
