Improve build from source instructions

INSTALL.md

@@ -0,0 +1,201 @@
+Installing with conda
+---------------------
+
+We provide [conda](https://docs.conda.io/) packages for Linux and MacOS via [`conda-forge`](https://conda-forge.org/), which can be installed from the [conda-forge channel](https://anaconda.org/conda-forge/openmm-torch):
+```bash
+conda install -c conda-forge openmm-torch
+```
+If you don't have `conda` available, we recommend installing [Miniconda for Python 3](https://docs.conda.io/en/latest/miniconda.html) 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
+   ```
+
+
+3. 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
+   ```
+
+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=$CONDA_PREFIX
+   ```
+
+6. Build
+   ```
+   make
+   make PythonInstall
+   ```
+
+7. Test
+   ```
+   make test
+   ```
+
+8. Install
+   ```
+   make install
+   ```
+
+Your built version of openmm-torch will now be available in your conda environment. You can test this by trying to import `openmmtorch` into `python`.
+
+```
+python -c "from openmmtorch import TorchForce"
+```
+Should complete without error.
+
+
+### Linux (CUDA)
+
+
+#### Prerequisites
+
+- Minconda https://docs.conda.io/en/latest/miniconda.html#linux-installers
+- CUDA Toolkit https://developer.nvidia.com/cuda-downloads
+
+#### Build & install
+
+1. Get the source code
+
+   ```
+   git clone https://github.com/openmm/openmm-torch.git
+   cd openmm-torch
+   ```
+
+
+2. Make sure your `$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
+   ```
+
+6. Build
+   ```
+   make
+   make PythonInstall
+   ```
+
+7. Test
+   ```
+   make test
+   ```
+
+8. 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
+   ```
+
+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
+   ```
+
+6. Build
+   ```
+   make
+   make PythonInstall
+   ```
+
+7. Test
+   ```
+   make test
+   ```
+
+8. 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.

README.md

@@ -27,43 +27,8 @@ If you don't have `conda` available, we recommend installing [Miniconda for Pyth
 Building from source
 --------------------
 
-This plugin uses [CMake](https://cmake.org/) as its build system.  
-Before compiling you must install [LibTorch](https://pytorch.org/cppdocs/installing.html), which is the PyTorch C++ API, by following the instructions at https://pytorch.org.
-You can then follow these steps:
+If you need to build from source look at [INSTALL.md](./INSTALL.md).
 
-1. Create a directory in which to build the plugin.
-
-2. Run the CMake GUI or `ccmake`, specifying your new directory as the build directory and the top
-level directory of this project as the source directory.
-
-3. Press "Configure".  (Do not worry if it produces an error message about not being able to find PyTorch.)
-
-4. Set `OPENMM_DIR` to point to the directory where OpenMM is installed.  This is needed to locate
-the OpenMM header files and libraries.  If you are unsure of what directory this is, the following
-script will print it out.
-
-```python
-from simtk import openmm
-import os
-print(os.path.dirname(openmm.version.openmm_library_path))
-```
-
-5. Set `PYTORCH_DIR` to point to the directory where you installed the LibTorch.
-
-6. Set `CMAKE_INSTALL_PREFIX` to the directory where the plugin should be installed.  Usually,
-this will be the same as `OPENMM_DIR`, so the plugin will be added to your OpenMM installation.
-
-7. If you plan to build the OpenCL platform, make sure that `OPENCL_INCLUDE_DIR` and
-`OPENCL_LIBRARY` are set correctly, and that `NN_BUILD_OPENCL_LIB` is selected.
-
-8. If you plan to build the CUDA platform, make sure that `CUDA_TOOLKIT_ROOT_DIR` is set correctly
-and that `NN_BUILD_CUDA_LIB` is selected.
-
-9. Press "Configure" again if necessary, then press "Generate".
-
-10. Use the build system you selected to build and install the plugin.  For example, if you
-selected Unix Makefiles, type `make install` to install the plugin, and `make PythonInstall` to
-install the Python wrapper.
 
 Using the OpenMM PyTorch plugin
 ===============================

linux_cpu.yml

@@ -0,0 +1,18 @@
+name: build
+channels:
+  - conda-forge
+dependencies:
+  - cmake
+  - gxx_linux-64
+  - make
+    #- nnpops
+  - ocl-icd
+  - openmm >=7.7
+  - pip
+  - pocl
+  - pytest
+  - python
+  - pytorch-cpu
+  - swig <4.1
+  - sysroot_linux-64 2.17
+  - torchani

linux_cuda.yml

@@ -0,0 +1,19 @@
+name: build
+channels:
+  - conda-forge
+dependencies:
+  - cmake
+  - cudatoolkit
+  - gxx_linux-64
+  - make
+  - nnpops
+  - ocl-icd
+  - openmm >=7.7
+  - pip
+  - pocl
+  - pytest
+  - python
+  - pytorch-gpu
+  - swig <4.1
+  - sysroot_linux-64 2.17
+  - torchani

macOS.yml

@@ -0,0 +1,15 @@
+name: build
+channels:
+  - conda-forge
+dependencies:
+  - cmake
+  - compilers
+  - khronos-opencl-icd-loader
+  - make
+  - openmm >=7.7
+  - pip
+  - pocl
+  - pytest
+  - python
+  - pytorch-cpu
+  - swig <4.1