Unverified Commit e1d679aa authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Document installing with pip (#4708)

parent ba9113fb
......@@ -35,27 +35,21 @@ the results.
Installing OpenMM
*****************
OpenMM is installed using the Conda package manager (https://docs.conda.io).
Conda is included as part of the Anaconda Python distribution, which you can
download from https://docs.continuum.io/anaconda/install. This is a Python
distribution specifically designed for scientific applications, with many of the
most popular mathematical and scientific packages preinstalled. Alternatively
you can use Miniconda (available from https://docs.conda.io/en/latest/miniconda.html),
which includes only Python itself, plus the Conda package manager. That offers
a much smaller initial download, with the ability to then install only the
packages you want.
(A third option is to compile OpenMM from source. This provides more flexibility,
OpenMM is installed using either the pip or conda package manager. Pip is
normally included with all Python distributions. The easiest way to get conda
is to use Miniconda (available from https://docs.conda.io/en/latest/miniconda.html),
a Python distribution with conda preinstalled.
(Another option is to compile OpenMM from source. This provides more flexibility,
but it is much more work, and there is rarely a need for anyone but advanced users
to compile from source. Detailed instruction are in Chapter :numref:`compiling-openmm-from-source-code`.)
\1. Begin by installing the most recent 64 bit, Python 3.x version of either
Anaconda or Miniconda.
\1. Begin by installing the most recent 64 bit, Python 3.x version of Miniconda.
\2. (Optional) If you want to run OpenMM on a GPU, make sure you have installed
modern drivers from your vendor.
* If you have an Nvidia GPU, download the latest drivers from
* If you have an NVIDIA GPU, download the latest drivers from
https://www.nvidia.com/Download/index.aspx. CUDA itself will be installed
automatically when you install :code:`openmm` in the next steps.
* If you have an AMD GPU and are using Linux or Windows, download the latest
......@@ -65,7 +59,7 @@ modern drivers from your vendor.
* On macOS, OpenCL is included with the operating system and is supported on
macOS 10.10.3 or later.
3. Open a command line terminal and type the following command
3.a. To install with conda, open a command line terminal and type the following command
::
conda install -c conda-forge openmm
......@@ -83,13 +77,27 @@ you want to target. We build packages for CUDA 11 and above. Because different
CUDA releases are not binary compatible with each other, OpenMM can only work
with the particular CUDA version it was compiled with.
.. note::
The conda package does not include the HIP platform. If you have a recent AMD
GPU, we recommend installing with pip instead.
3.b. To install with pip, open a command line terminal and type the following command
::
pip install openmm
Prior to v7.5, conda packages for OpenMM where distributed through the
:code:`omnia` channel (https://anaconda.org/omnia). Starting with v7.5,
OpenMM will use the :code:`conda-forge` channel. Check the documentation
for previous versions in case you want to install older packages.
The package installed with that command includes the OpenCL, CPU, and Reference
platforms. To also install the CUDA platform (recommended if you have an NVIDIA
GPU), type
::
pip install openmm[cuda12]
This will install a copy of the CUDA platform compiled with CUDA 12. Alternatively,
if you have an AMD GPU, use this command to include the HIP platform (compiled
with HIP version 6)
::
pip install openmm[hip6]
4. Verify your installation by typing the following command:
::
......
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