This repository offers a variety of workgraphs tailored to different computational codes, providing practical demonstrations of how to utilize aiida-workgraph. Please note, however, that these examples are intended for illustrative purposes only and may not always represent the most correct or efficient usage.
Install the latest version of the package from github:
pip install git+https://github.com/superstar54/workgraph-collections.git- Equation of state (EOS)
- Bands structure
- Projected density of states (PDOS)
- X-ray photoelectron spectroscopy (XPS)
- Bader Charge
- Wannier90
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EMT calculator
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Espresso calculator