Quick Start

To try automatically to install the package, use the python script

quick_install.py

The scripts also can be downloaded from the mlmod_github.

To install with pip the pre-compiled package for Python, download one of the following

• Linux Debian 9+/Ubuntu 16.04+: mlmod_lammps-1.0.3-manylinux_2_24_x86_64.whl

• Linux (more flexible): mlmod_lammps-1.0.3-none-any.whl

  Install using

  pip install -U (substitute-filename-or-url-here).whl

  To test the package installed run

  python -c "from mlmod_lammps.tests import t1; t1.test()"

  Pre-compiled binaries are for (Debian 9+/Ubuntu and Centos 7+, Python 3.6+).

If you installed previously this package, please be sure to update to the latest version using

pip install -U (substitute-the-filename-here).whl

How to use the package is discussed here.

Video giving an overview of MLMOD can be found here.

For example models, notebooks, and scripts, see the examples folder.

Other ways to install the package For running prototype models and simulations on a desktop, such as Windows and MacOS, we recommend using Docker container. For example, install Docker Desktop, or docker for linux, and then load a standard ubuntu container by using in the terminal docker run -it ubuntu:20.04 /bin/bash You can then use apt update; apt install python3-pip, and can then pip install and run the simulation package as above. Note use command python3 in place of python when calling scripts. Pre-installed packages in anaconda also in docker run -it atzberg/ubuntu_20_04_anaconda1 /bin/bash Use conda activate mlmod-lammps May need to update packages to the latest version (see the quick start script and directions above).

Unit Tests for the mlmod package can be found in the $mlmod_git/tests folder. Tests are performed with the scripts ./run_test.sh and uses the pytest package.

For further details on setting up models and running simulations, see the examples folder and mlmod website.