Metadata-Version: 2.4
Name: runner-interface
Version: 0.4.2
Summary: Generic Python interfaces to the RuNNer code.
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: numpy>=2.0.0
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

# runner-interface

Generic, low-level Python bindings to the RuNNer Fortran library (`libRuNNer.so`)
via `ctypes`. This package does not depend on ASE and exposes no
chemistry-specific abstractions — it is the thin layer that the higher-level
`runnerase` packages (`runnerase-prediction`, `runnerase-feature-calculation`)
build on top of.

## Provides

- `load_runner_library`: locate and load `libRuNNer.so`.
- `runner_interface_init`: initialize the RuNNer library for a given structure.
- `call_predict_structure`: predict energies, forces, and/or stress for a structure.
- `get_features_and_derivs`: compute symmetry function feature maps and their derivatives.

## Usage

Most users should not need this package directly — use `runnerase-prediction`
or `runnerase-feature-calculation` instead, which wrap these bindings in an
ASE-compatible interface. If you do need the raw bindings:

```python
from runner_interface import load_runner_library, runner_interface_init

lib = load_runner_library()
runner_interface_init(lib, ...)
```

## Non-Python dependency

This package requires `libRuNNer.so` to be discoverable via `LIBRARY_PATH` at
runtime. See the [RuNNer installation instructions](https://runner-suite.gitlab.io/runner2/installation/overview)
for how to build it.

## Documentation

Full 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.
