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A demonstration tutorial of using aiida-quantumespresso

Home Page: https://aiida-qe-demo.readthedocs.io/

License: MIT License

Jupyter Notebook 71.85% Python 26.75% Dockerfile 1.41%

aiida-qe-demo's Introduction

aiida-qe-demo

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A demonstration tutorial of using aiida-quantumespresso

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-qe-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.

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