AutoREACTER 1.0.0

Automated generation of LAMMPS/REACTER-ready reaction-template workflows.

Status: AutoREACTER is currently in v0.3 and under active development. APIs, configuration schemas, reaction libraries, and core functionality may change.

Documentation

Full documentation is available at:

autoreacter.org

The documentation covers installation, input configuration, supported reactions, force fields, workflow options, and API usage.

Installation

Install AutoREACTER from PyPI:

python -m pip install AutoREACTER

AutoREACTER also requires LUNAR for atom typing. See the Getting Started documentation for setup instructions.

For development or source installation:

git clone https://github.com/NanoCIPHER-Lab/AutoREACTER.git
cd AutoREACTER
python -m pip install -e .

Quick Start

After installing AutoREACTER, create a Python script such as run_autoreacter.py:

import AutoREACTER as arx

arx.run("input.json")

arx.select_reactions()
arx.select_non_reactants()

arx.prepare_reactions()

session = arx.session()
print(f"Review generated images in: {session.images_dir}")

input("Press Enter to continue...")

arx.process()

Run it with:

python run_autoreacter.py

Example JSON input files and complete workflows are available in the examples directory.

For users working directly from the source repository, the included example runner can also be used:

python examples/example_1.py -i examples/polyamide_count_mode_basic.json

Help and Support

For bugs, reaction requests, or force-field support requests, please open an issue:

AutoREACTER Issues

License

AutoREACTER is released under the MIT License. See LICENSE.