Installation

These examples use the anaconda package manager.

Install from anaconda

msibi is available on conda-forge

$ conda install -c conda-forge msibi

Install from source

1. Clone this repository:

$ git clone git@github.com:mosdef-hub/msibi.git
$ cd msibi

2. Install dependency packages and msibi from source:

$ conda env create -f environment.yml
$ conda activate msibi
$ python -m pip install .

Note

msibi utilizes HOOMD-Blue under-the-hood to run query simulations. This means that you are able to leverage HOOMD-Blue’s GPU capability in your optimiation runs if your HOOMD-Blue installation is compatible with GPUs. To install a GPU compatible version of HOOMD-Blue in your msibi environment, you need to manually set the CUDA version before installing msibi. This is to ensure that the HOOMD build pulled from conda-forge is compatible with your CUDA version. To set the CUDA version, run the following command before installing msibi:

$ export CONDA_OVERRIDE_CUDA="[YOUR_CUDA_VERSION]"

Please see the HOOMD-blue installation instructions for more information.

Note

MSIBI is not installable on Windows operating systems as HOOMD-Blue is not available for Windows. You can run MSIBI using Windows Subsystem for Linux (WSL). Once you have a shell active in WSL, follow the installation instructions above.