Metadata-Version: 2.4
Name: runnerase-feature-calculation
Version: 0.3.0
Summary: Feature calculators for the Ruhr University Neural Network energy representation (RuNNer).
Author: Henry Wang
Author-email: Henry Wang <henry.wang@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
Requires-Dist: runner-interface>=0.3.1
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-feature-calculation

Feature calculators for RuNNer, built on top of `runner-interface`. This
package provides an ASE-compatible interface for computing symmetry function
feature maps (and their derivatives) for a structure, without running a full
energy/force prediction.

## Provides

- `RuNNerFeatureCalculator`: an ASE `Calculator` that computes feature maps
  and feature derivatives for a structure via `ctypes` calls into
  `libRuNNer.so`.

## Usage

```python
from ase.io import read
from runnerase_feature_calculation import RuNNerFeatureCalculator

atoms = read("structure.xyz")
atoms.calc = RuNNerFeatureCalculator(path="training_run")

features = atoms.calc.get_property("features", atoms)
```

## Documentation

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.
