Metadata-Version: 2.4
Name: metatomic-ase
Version: 0.1.0
Summary: ASE interface to use metatomic atomistic machine learning models
Author: Guillaume Fraux, Qianjun Xu, Filippo Bigi, Paolo Pegolo
License-Expression: BSD-3-Clause
Project-URL: homepage, https://docs.metatensor.org/metatomic/latest/engines/ase.html
Project-URL: documentation, https://docs.metatensor.org/metatomic/latest/engines/ase.html
Project-URL: repository, https://github.com/metatensor/metatomic/blob/main/python/metatomic_ase
Project-URL: changelog, https://github.com/metatensor/metatomic/blob/main/python/metatomic_ase/CHANGELOG.md
Keywords: machine learning,molecular modeling,ase
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: AUTHORS
Requires-Dist: vesin<0.6,>=0.5.2
Requires-Dist: metatomic-torch<0.2.0,>=0.1.11
Dynamic: author
Dynamic: license-file
Dynamic: requires-dist

# `metatomic-ase`

[ASE](https://ase-lib.org/) integration for metatomic models.

This package allows you to use metatomic models as ASE
[`Calculator`](https://ase-lib.org/ase/calculators/calculators.html), integrating with any workflow based on ASE.

## Installation

```bash
pip install metatomic-ase
```

## Usage

```python
import ase.io
from metatomic_ase import MetatomicCalculator

# load atoms
atoms = ase.io.read("...")

# create a calculator from a saved .pt model
atoms.calc = MetatomicCalculator("model.pt", device="cuda")

# from here, all the normal ASE functionality is available
print(atoms.get_forces())
print(atoms.get_potential_energies())
```

For full documentation, see the [ASE engine
page](https://docs.metatensor.org/metatomic/latest/engines/ase.html) in
metatomic documentation.
