Collections of node-based workflow created using aiida-workgraph.
Project description
workgraph-collections
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.
Installation
Install the latest version of the package from github:
pip install git+https://github.com/superstar54/workgraph-collections.git
Qauntum ESPRESSO
- Equation of state (EOS)
- Bands structure
- Projected density of states (PDOS)
- X-ray photoelectron spectroscopy (XPS)
- Bader Charge
- Wannier90
CP2K
ASE
-
EMT calculator
-
Espresso calculator
GPAW
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