Installation

Python Environment

AMPL requires Python 3.10.

For LLNL users on LC:

module load python/3.10.8

Create and activate a virtual environment:

make sync-<platform>                  # for example: make sync-cpu
source .venv-<platform>/bin/activate

Note

Depending on system performance, creating the environment can take some time.

Install AMPL from PyPI

AMPL is published to PyPI, so most users can install it directly without cloning the repository or building it locally:

uv pip install atomsci-ampl

This installs the released AMPL package into your active virtual environment.

Install AMPL from a Local Clone

If you want to work from the source code, first clone the repository:

git clone https://github.com/ATOMScience-org/AMPL.git
cd AMPL

Then choose one of the following workflows.

Development Install

For local development, install AMPL from the source tree in editable mode:

./install-dev.sh

This is the recommended workflow for development. Changes to the local source code are picked up without reinstalling the package.

Build and Install Locally

If you want to build the package locally and install the built artifact:

./build.sh
./install.sh

In this workflow:

• build.sh builds the package artifacts locally.

• install.sh installs the locally built package into the active environment.