Installation

Install from anaconda

flowerMD is available on conda-forge

$ conda install -c conda-forge flowermd

Install from source

1. Clone this repository:

$ git clone git@github.com:cmelab/flowerMD.git
$ cd flowerMD

2. Set up and activate environment:

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

Note

To install a GPU compatible version of HOOMD-blue in your flowerMD environment, you need to manually set the CUDA version before installing flowermd. 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 flowermd:

$ export CONDA_OVERRIDE_CUDA="[YOUR_CUDA_VERSION]"

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