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Installation

Requirements

  • Python 3.10 or later
  • RDKit ≥ 2022.09.1 and NumPy (installed automatically as dependencies)
  • LAMMPS — required to run the simulations AutoPoly prepares (not needed for file generation)

Moltemplate is bundled with AutoPoly under AutoPoly/extern/ — no separate install is needed for the standard workflow.

Install AutoPoly

Clone the repository and install in editable mode:

git clone https://github.com/WuGroup-XJTLU/AutoPoly.git
cd AutoPoly
pip install -e .

Optional extras

Extra Install Provides
dev pip install -e ".[dev]" Test suite: pytest, pytest-cov, pytest-mock
docs pip install -e ".[docs]" Build this documentation site locally with mkdocs serve

Verify the installation

import AutoPoly
print(AutoPoly.__version__)   # 2.0.0

from AutoPoly import System, Polymer, generate
print("All components available")

Building the documentation locally

pip install -e ".[docs]"
mkdocs serve     # live preview at http://127.0.0.1:8000
mkdocs build     # static site in ./site/

Troubleshooting installation

Having problems? See the Installation Issues section of the Troubleshooting guide.