Generic Python interfaces to the RuNNer code.
Project description
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 loadlibRuNNer.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:
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
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 project.
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