https://github.com/superstar54/ase-quantumespresso

ASE calculators for Quantum ESPRESSO
https://github.com/superstar54/ase-quantumespresso

ase espreso quantum

Last synced: 2 months ago
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ASE calculators for Quantum ESPRESSO

• Host: GitHub
• URL: https://github.com/superstar54/ase-quantumespresso
• Owner: superstar54
• License: mit
• Created: 2024-06-03T14:49:59.000Z (7 months ago)
• Default Branch: main
• Last Pushed: 2024-09-13T12:48:23.000Z (4 months ago)
• Last Synced: 2024-10-07T21:02:41.348Z (3 months ago)
• Topics: ase, espreso, quantum
• Language: Python
• Homepage: https://ase-quantumespresso.readthedocs.io/en/latest/
• Size: 457 KB
• Stars: 2
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# ASE-QuantumESPRESSO

[![PyPI version](https://badge.fury.io/py/ase-quantumespresso.svg)](https://badge.fury.io/py/ase-quantumespresso)

[![Unit test](https://github.com/superstar54/ase-quantumespresso/actions/workflows/ci.yaml/badge.svg)](https://github.com/superstar54/ase-quantumespresso/actions/workflows/ci.yaml)

[![codecov](https://codecov.io/gh/superstar54/ase-quantumespresso/branch/main/graph/badge.svg)](https://codecov.io/gh/superstar54/ase-quantumespresso)

[![Docs status](https://readthedocs.org/projects/ase-quantumespresso/badge)](http://ase-quantumespresso.readthedocs.io/)

Extends the functionality of ASE espresso module by providing additional calculators for Quantum ESPRESSO binaries, including `pw.x`, `dos.x`, `pp.x`, and others.

## Installation

To install the ASE-QuantumESPRESSO package, you can use pip:

```bash

pip install ase-quantumespresso

```

## Workflows using `ase-quantumespresso`

Please see the [ase-quantumespresso](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/index.html)

## Usage

### DFT+U

```python

atoms.info['hubbard_u'] = 'HUBBARD (ortho-atomic)', 'U Mn-3d 5.0', 'U Ni-3d 6.0'

```