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tsoc
openmm
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e1d679aa
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e1d679aa
authored
Oct 30, 2024
by
Peter Eastman
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GitHub
Oct 30, 2024
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Document installing with pip (#4708)
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docs-source/usersguide/application/01_getting_started.rst
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@@ -35,27 +35,21 @@ the results.
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Installing OpenMM
Installing OpenMM
*****************
*****************
OpenMM is installed using the Conda package manager (https://docs.conda.io).
OpenMM is installed using either the pip or conda package manager. Pip is
Conda is included as part of the Anaconda Python distribution, which you can
normally included with all Python distributions. The easiest way to get conda
download from https://docs.continuum.io/anaconda/install. This is a Python
is to use Miniconda (available from https://docs.conda.io/en/latest/miniconda.html),
distribution specifically designed for scientific applications, with many of the
a Python distribution with conda preinstalled.
most popular mathematical and scientific packages preinstalled. Alternatively
you can use Miniconda (available from https://docs.conda.io/en/latest/miniconda.html),
(Another option is to compile OpenMM from source. This provides more flexibility,
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,
but it is much more work, and there is rarely a need for anyone but advanced users
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`.)
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
\1. Begin by installing the most recent 64 bit, Python 3.x version of Miniconda.
Anaconda or Miniconda.
\2. (Optional) If you want to run OpenMM on a GPU, make sure you have installed
\2. (Optional) If you want to run OpenMM on a GPU, make sure you have installed
modern drivers from your vendor.
modern drivers from your vendor.
* If you have an N
vidia
GPU, download the latest drivers from
* If you have an N
VIDIA
GPU, download the latest drivers from
https://www.nvidia.com/Download/index.aspx. CUDA itself will be installed
https://www.nvidia.com/Download/index.aspx. CUDA itself will be installed
automatically when you install :code:`openmm` in the next steps.
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
* If you have an AMD GPU and are using Linux or Windows, download the latest
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@@ -65,7 +59,7 @@ modern drivers from your vendor.
* On macOS, OpenCL is included with the operating system and is supported on
* On macOS, OpenCL is included with the operating system and is supported on
macOS 10.10.3 or later.
macOS 10.10.3 or later.
3.
O
pen a command line terminal and type the following command
3.
a. To install with conda, o
pen a command line terminal and type the following command
::
::
conda install -c conda-forge openmm
conda install -c conda-forge openmm
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@@ -83,13 +77,27 @@ you want to target. We build packages for CUDA 11 and above. Because different
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@@ -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
CUDA releases are not binary compatible with each other, OpenMM can only work
with the particular CUDA version it was compiled with.
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
The package installed with that command includes the OpenCL, CPU, and Reference
:code:`omnia` channel (https://anaconda.org/omnia). Starting with v7.5,
platforms. To also install the CUDA platform (recommended if you have an NVIDIA
OpenMM will use the :code:`conda-forge` channel. Check the documentation
GPU), type
for previous versions in case you want to install older packages.
::
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:
4. Verify your installation by typing the following command:
::
::
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