The main idea behind this package to make make it easier for Orion floe developers to create their own specialized MD floes by providing the core building blocks for setting up and running MD in Orion, and the data structure for streaming the results between cubes. The developers can then focus on their own specialized application within their own Orion floe package, which simply installs orionmdcore as part of its environment.

The orionmdcore package is made available as a conda-installable package from channel OpenEye/label/Orion; python installation is easy with:

conda install -c conda-forge -c OpenEye/label/Orion -c omnia orionmdcore

However, to run floes built from orionmdcore cubes additionally requires the manual installation of the OpenEye orionplatform and snowball packages in the conda environment. Customers that have access to OpenEye MagPie repository and correctly set their local pip credentials can install them with:

pip install "openeye-orionplatform[artemis]>=5.1.0,<6.0.0" openeye-toolkits>=2023.1.0 Openeye-snowball==0.26.0

In case of issues please contact OpenEye support.