INSTALL.md

Installing with conda

We provide conda packages for Linux and MacOS via conda-forge, which can be installed from the conda-forge channel:

conda install -c conda-forge openmm-torch

If you don't have conda available, we recommend installing Miniconda for Python 3 to provide the conda package manager.

Building from source

Depending on your environment there are different instructions to follow:

• Linux (NO CUDA): This is for Linux OS when you do have have, or do not want to use CUDA.
• Linux (CUDA): This is for Linux OS when you have CUDA installed and have a CUDA device you want to use.
• MacOS

Linux (NO CUDA)

Prerequisites

• Minconda https://docs.conda.io/en/latest/miniconda.html#linux-installers

Build & install

1. Get the source code

   git clone https://github.com/openmm/openmm-torch.git
   cd openmm-torch
   

2. Create and activate a conda environment using the provided environment file

   conda env create -n openmm-torch -f linux_cpu.yaml
   conda activate openmm-torch
   

3. Configure

   mkdir build && cd build
   
   # set the Torch_DIR path
   export Torch_DIR="$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')"
   
   cmake .. -DOPENMM_DIR=$CONDA_PREFIX \
         -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
   

4. Build

   make
   make PythonInstall
   

5. Test

   make test
   

6. Install

   make install
   

Your built version of openmm-torch will now be available in your conda environment. You can test this by trying to import openmmtorch into python.

python -c "from openmmtorch import TorchForce"

Should complete without error.

Linux (CUDA)

Prerequisites

• Minconda https://docs.conda.io/en/latest/miniconda.html#linux-installers
• CUDA Toolkit https://developer.nvidia.com/cuda-downloads

Build & install

1. Get the source code

   git clone https://github.com/openmm/openmm-torch.git
   cd openmm-torch
   

2. Make sure your $CUDA_HOME path is set correctly to the path of your CUDA installation

   echo $CUDA_HOME
   

3. Create and activate a conda environment using the provided environment file

   conda env create -n openmm-torch -f linux_cuda.yaml
   conda activate openmm-torch
   

4. Configure

   mkdir build && cd build
   
   # set the Torch_DIR path
   export Torch_DIR="$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')"
   
   cmake .. -DOPENMM_DIR=$CONDA_PREFIX \
         -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
   

5. Build

   make
   make PythonInstall
   

6. Test

   make test
   

7. Install

   make install
   

Your built version of openmm-torch will now be available in your conda environment. You can test this by trying to import openmmtorch into python.

python -c "from openmmtorch import TorchForce"

Should complete without error.

MacOS

Prerequisites

• Minconda https://docs.conda.io/en/latest/miniconda.html#macos-installers

1. Get the source code

   git clone https://github.com/openmm/openmm-torch.git
   cd openmm-torch
   

2. Create and activate a conda environment using the provided environment file

   conda env create -n openmm-torch -f macOS.yaml
   conda activate openmm-torch
   

3. Configure

   mkdir build && cd build
   
   # set the Torch_DIR path
   export Torch_DIR="$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')"
   
   cmake .. -DOPENMM_DIR=$CONDA_PREFIX \
         -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
   

4. Build

   make
   make PythonInstall
   

5. Test

   make test
   

6. Install

   make install
   

Your built version of openmm-torch will now be available in your conda environment. You can test this by trying to import openmmtorch into python.

python -c "from openmmtorch import TorchForce"

Should complete without error.