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.