| Name | ase-quantumespresso JSON |
| Version |
0.0.4
JSON |
| download |
| home_page | None |
| Summary | ASE Calculators for Quantum ESPRESSO |
| upload_time | 2024-09-06 15:05:05 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
graph
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# ASE-QuantumESPRESSO
[](https://badge.fury.io/py/ase-quantumespresso)
[](https://github.com/superstar54/ase-quantumespresso/actions/workflows/ci.yaml)
[](https://codecov.io/gh/superstar54/ase-quantumespresso)
[](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'
```
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