Installation¶

Prerequisites¶

AMPL is a Python 3 package that has been developed and run in a specific pip environment.

Install¶

Clone the git repository¶

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

Create pip environment¶

::

cd $AMPL_HOME/pip # cd to AMPL repo’s pip directory

pip3 install –force-reinstall –no-use-pep517 -r requirements.txt

Note

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

Install AMPL¶

Go to the AMPL root directory and install the AMPL package:

source atomsci/bin/activate # activate the environemt
cd ..
./build.sh
pip3 install -e .

The install.sh system command installs AMPL directly in the pip environment. If install.sh alone is used, then AMPL is installed in the $HOME/.local directory.
After this process, you will have an atomsci pip environment with all dependencies installed. The name of the AMPL package is atomsci-ampl and is installed in the install.sh script to the environment with pip.

Install with Docker¶

Download and install Docker Desktop.
- Docker Getting Started
Create a workspace folder to mount with Docker environment and transfer files.

Get the Docker image and run it:

docker pull paulsonak/atomsci-ampl
docker run -it -p 8888:8888 -v </local_workspace_folder>:</directory_in_docker> atomsci/atomsci-ampl
#inside docker environment
jupyter-notebook --ip=0.0.0.0 --allow-root --port=8888 &
# -OR-
jupyter-lab --ip=0.0.0.0 --allow-root --port=8888 &

Visit the provided URL in your browser, ie
- http://d33b0faf6bc9:8888/?token=656b8597498b18db2213b1ec9a00e9d738dfe112bbe7566d
- Replace the d33b0faf6bc9 with localhost
- If this doesn’t work, exit the container and change port from 8888 to some other number such as 7777 or 8899 (in all 3 places it’s written), then rerun both commands
Be sure to save any work you want to be permanent in your workspace folder. If the container is shut down, you’ll lose anything not in that folder.