Installation

Prerequisites

The boltzkit package requires python>=3.10 with OpenMM being installed separately.

Install OpenMM

OpenMM can be installed via either pip or conda, and it may use either CPU or GPU (CUDA) backends depending on your system. For this reason, OpenMM is typically installed separately.

CPU installation (pip)

pip install openmm

GPU installation (conda)

For example, to install OpenMM with CUDA 12 support using conda:

conda install -c conda-forge openmm cuda-version=12

Installing boltzkit

The latest version of boltzkit can be installed via:

pip install git+https://github.com/ChristophervonKlitzing/boltzkit

Development setup

Clone and install in editable mode with development dependencies:

git clone git@github.com:ChristophervonKlitzing/boltzkit.git

Inside the cloned package, all dependencies can be installed using the extra -e flag for an editable install and [dev] flag for the extra development dependencies:

pip install -e .[dev] --extra-index-url https://download.pytorch.org/whl/cpu

Testing

Ensure the dev requirements are installed.

Running unit tests

To run all unit tests, inside the boltzkit repo run:

python -m unittest

Alternatively, specific unit tests can be executed with:

python -m unittest tests.demo

Creating unit tests

Test files need to start with test_ to be discoverable.