Automated generation of LAMMPS/REACTER-ready reaction-template workflows.*
Status: AutoREACTER is currently in v0.2.3 and under active development. APIs, configuration schemas, reaction libraries, and core functionality may change without notice. Please refer to the changelog for the latest updates.
Full documentation is available at:
The documentation includes installation instructions, input configuration, supported reactions, supported force fields, cleanup utilities, and developer API references.
For detailed functional-group mapping and reaction rules, see the supported reactions documentation.
AutoREACTER can be installed directly from PyPI:
python -m pip install AutoREACTERFor users who want to modify the source code or run the latest development version, AutoREACTER can also be installed from source:
git clone https://github.com/NanoCIPHER-Lab/AutoREACTER.git
cd AutoREACTER
python -m pip install -e .AutoREACTER also requires LUNAR for atom typing. See the getting started documentation for the full setup guide.
Run AutoREACTER with a JSON input file:
python examples/example_1.py -i examples/example_1_inputs_count_mode.jsonor:
python examples/example_1.py --input examples/example_1_inputs_count_mode.jsonView available commands and options:
python examples/example_1.py --helpAutoREACTER can also be used through Jupyter notebooks for an interactive, visual, step-by-step workflow. This mode is recommended for inspecting monomers, functional groups, reaction templates, and generated LAMMPS setup files before running larger workflows.
See the examples directory for notebooks and usage notes:
If you find a bug, need a new reaction type, or want to request additional force-field support, please open an issue:
AutoREACTER is released under the MIT License. See LICENSE for details.