| Name | workgraph-collections JSON |
| Version |
0.1.6
JSON |
| download |
| home_page | None |
| Summary | Collections of node-based workflow created using aiida-workgraph. |
| upload_time | 2024-07-12 13:19:59 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# workgraph-collections
[](https://badge.fury.io/py/workgraph-collections)
[](https://github.com/superstar54/workgraph-collections/actions/workflows/ci.yaml)
[](https://codecov.io/gh/superstar54/workgraph-collections)
[](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)
- [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)
## GPAW
- [Calculator](https://workgraph-collections.readthedocs.io/en/latest/gpaw/base.html)
- [Wannier90](https://workgraph-collections.readthedocs.io/en/latest/gpaw/wannier90.html)
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