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2. Installation

2.1 Install Dependencies

  • Install jax (select the correct cuda version, see more details in the Jax installation guide):
pip install jax[cuda11_cudnn82] -f https://storage.googleapis.com/jax-releases/jax_releases.html
pip install jax-md
conda install -c conda-forge openmm

2.2 Install DMFF from Source Code

One can download the DMFF source code from github:

git clone https://github.com/deepmodeling/DMFF.git

Then you may install DMFF using pip:

cd dmff
pip install . --user

2.3 Test Installation

To test if DMFF is correctly installed, you can run the following commands in an interactive python session:

>>> import dmff
>>> import dmff.admp

You can also run the example scripts to test whether DMFF is installed correctly.

cd ./examples/water_1024
python ./run_admp.py

cd ./examples/water_pol_1024
python ./run_admp.py

Note that the scripts will run slower than expect if DO_JIT = True in dmff/settings.py. This is because the programm will do the jit compilation when a function is invoked in the first time.