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https://github.com/superstar54/workgraph-collections
This repository contains a collection of workgraphs for various codes.
https://github.com/superstar54/workgraph-collections
Last synced: 2 months ago
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This repository contains a collection of workgraphs for various codes.
- Host: GitHub
- URL: https://github.com/superstar54/workgraph-collections
- Owner: superstar54
- License: mit
- Created: 2024-05-13T08:53:11.000Z (8 months ago)
- Default Branch: main
- Last Pushed: 2024-09-17T10:04:19.000Z (4 months ago)
- Last Synced: 2024-10-06T23:41:18.366Z (3 months ago)
- Language: Python
- Homepage: https://workgraph-collections.readthedocs.io/en/latest/
- Size: 2.01 MB
- Stars: 3
- Watchers: 1
- Forks: 0
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# workgraph-collections
[![PyPI version](https://badge.fury.io/py/workgraph-collections.svg)](https://badge.fury.io/py/workgraph-collections)
[![Unit test](https://github.com/superstar54/workgraph-collections/actions/workflows/ci.yaml/badge.svg)](https://github.com/superstar54/workgraph-collections/actions/workflows/ci.yaml)
[![codecov](https://codecov.io/gh/superstar54/workgraph-collections/branch/main/graph/badge.svg)](https://codecov.io/gh/superstar54/workgraph-collections)
[![Docs status](https://readthedocs.org/projects/workgraph-collections/badge)](http://workgraph-collections.readthedocs.io/)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:```bash
pip install git+https://github.com/superstar54/workgraph-collections.git
```## Qauntum ESPRESSO
- [Equation of state (EOS)](https://workgraph-collections.readthedocs.io/en/latest/qe/eos.html)
- [Bands structure](https://workgraph-collections.readthedocs.io/en/latest/qe/bands.html)
- [Projected density of states (PDOS)](https://workgraph-collections.readthedocs.io/en/latest/qe/pdos.html)
- [X-ray photoelectron spectroscopy (XPS)](https://workgraph-collections.readthedocs.io/en/latest/qe/xps.html)
- [Bader Charge](https://workgraph-collections.readthedocs.io/en/latest/qe/bader.html)
- [Wannier90](https://workgraph-collections.readthedocs.io/en/latest/qe/wannier90.html)## CP2K
- [Equation of state (EOS)](https://workgraph-collections.readthedocs.io/en/latest/cp2k/eos.html)
- [X-ray photoelectron spectroscopy (XPS)](https://workgraph-collections.readthedocs.io/en/latest/cp2k/xps.html)## ASE
- EMT calculator
- [Calculator](https://workgraph-collections.readthedocs.io/en/latest/ase/emt/base.html)
- [Atomization energy](https://workgraph-collections.readthedocs.io/en/latest/ase/emt.html)- Espresso calculator
- [Calculator](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/base.html)
- [Atomization energy](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/atomization.html)
- [Equation of state (EOS)](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/eos.html)
- [Elastic constants](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/elastic.html)
- [Bands structure](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/bands.html)
- [Projected density of states (PDOS)](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/pdos.html)
- [Surface slabs](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/surface_slabs.html)
- [Bader Charge](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/bader.html)
- [X-ray photoelectron spectroscopy (XPS)](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/xps.html)
- [X-ray Absorption Near Edge Structure (XANES)](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/xas.html) (Ongoing)
- [Generate core-hole pseudopotential](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/core_hole_pseudo.html)## GPAW
- [Calculator](https://workgraph-collections.readthedocs.io/en/latest/gpaw/base.html)
- [Wannier90](https://workgraph-collections.readthedocs.io/en/latest/gpaw/wannier90.html)