https://github.com/bastonero/aiida-vibroscopy-demo

Demonstration of the AiiDA-Vibroscopy package.
https://github.com/bastonero/aiida-vibroscopy-demo

ab-initio aiida automated infrared phonons raman vibrational-sp

Last synced: 3 months ago
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Demonstration of the AiiDA-Vibroscopy package.

• Host: GitHub
• URL: https://github.com/bastonero/aiida-vibroscopy-demo
• Owner: bastonero
• License: mit
• Created: 2023-08-19T15:34:49.000Z (almost 2 years ago)
• Default Branch: main
• Last Pushed: 2023-08-31T10:31:57.000Z (almost 2 years ago)
• Last Synced: 2025-02-05T11:53:00.167Z (4 months ago)
• Topics: ab-initio, aiida, automated, infrared, phonons, raman, vibrational-sp
• Language: Jupyter Notebook
• Homepage: https://aiida-vibroscopy-demo.readthedocs.io/en/latest/index.html
• Size: 41.6 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# aiida-vibroscopy demo

[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/bastonero/aiida-vibroscopy-demo/HEAD)

A demonstration tutorial on using aiida-vibroscopy (with the style adapted from the [aiida-qe-demo](https://aiida-qe-demo.readthedocs.io/en/latest/)).

## Building the documentation

To build the documentation, first install the dependencies in a conda environment (using mamba to resolve dependencies):

    mamba env create -f environment.yml

    conda activate aiida-vibroscopy-demo

Then, build the documentation:

    sphinx-build -nW --keep-going -b html tutorial tutorial/_build/html

Note that the first time you build the documentation, it will take a while to execute all the notebooks.

But subsequent builds will be much faster, as the notebooks will be cached.