Metadata-Version: 2.4
Name: runnerase-prediction
Version: 0.3.1
Summary: Prediction calculators for the Ruhr University Neural Network energy representation (RuNNer).
Author: Moritz R. Schaefer
Author-email: Moritz R. Schaefer <moritz.schaefer@rub.de>
License-Expression: GPL-3.0-or-later
License-File: LICENSE
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 3
Requires-Dist: ase>=3.26.0
Requires-Dist: runner-interface
Requires-Python: >=3.10
Project-URL: Bugs, https://gitlab.com/runner-suite/runnerase-2.0/issues
Project-URL: Documentation, https://runner.theochem2.rub.de/runnerase-docs/latest/
Project-URL: Source, https://gitlab.com/runner-suite/runnerase-2.0
Description-Content-Type: text/markdown

# runnerase-prediction

An [ASE](https://wiki.fysik.dtu.dk/ase/) `Calculator` for predicting energies,
forces, and stress for a single structure with RuNNer, built on top of
`runner-interface`. This is the package to use if you have a trained RuNNer
potential and want to evaluate it on structures from Python — e.g. for
single-point calculations, geometry optimization, molecular dynamics, or
phonon calculations with ASE.

## Provides

- `RuNNerlib`: an ASE `Calculator` that predicts energies, forces, and stress
  via `ctypes` calls into `libRuNNer.so`.

## Usage

```python
from ase.io import read
from runnerase_prediction import RuNNerlib

atoms = read("structure.xyz")
atoms.calc = RuNNerlib(...)

energy = atoms.get_potential_energy()
forces = atoms.get_forces()
```

Because `RuNNerlib` is a standard ASE `Calculator`, it can be used directly
with ASE's optimizers, MD drivers, and phonon utilities.

## Documentation

Tutorials covering ASE-based predictions, geometry optimization, MD, and
phonon calculations: https://runner.theochem2.rub.de/runnerase-docs/latest/

## License

GPL-3.0-or-later. Part of the [runnerase](https://gitlab.com/runner-suite/runnerase-2.0) project.
