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Description:
workgraphcollections 0.1.6
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
Equation of state (EOS)
X-ray photoelectron spectroscopy (XPS)
ASE
EMT calculator
Calculator
Atomization energy
Espresso calculator
Calculator
Atomization energy
Equation of state (EOS)
Elastic constants
Bands structure
Projected density of states (PDOS)
Bader Charge
X-ray photoelectron spectroscopy (XPS)
X-ray Absorption Near Edge Structure (XANES) (Ongoing)
GPAW
Calculator
Wannier90
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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