Unverified Commit 89eec67c authored by Jaime Rodríguez-Guerra's avatar Jaime Rodríguez-Guerra Committed by GitHub
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Update installation instructions for the new conda-forge packages (#2918)

* Start branch

* Update installation instructions for conda-forge

* Update instructions for openmm-setup and openmmforcefields
parent 2e2eb7af
...@@ -37,12 +37,12 @@ the results. ...@@ -37,12 +37,12 @@ the results.
Installing OpenMM Installing OpenMM
***************** *****************
OpenMM is installed using the Conda package manager (http://conda.pydata.org). 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 Conda is included as part of the Anaconda Python distribution, which you can
download from http://docs.continuum.io/anaconda/install. This is a Python download from https://docs.continuum.io/anaconda/install. This is a Python
distribution specifically designed for scientific applications, with many of the distribution specifically designed for scientific applications, with many of the
most popular mathematical and scientific packages preinstalled. Alternatively most popular mathematical and scientific packages preinstalled. Alternatively
you can use Miniconda (available from http://conda.pydata.org/miniconda.html), 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 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 a much smaller initial download, with the ability to then install only the
packages you want. packages you want.
...@@ -54,33 +54,42 @@ to compile from source. Detailed instruction are in Chapter :ref:`compiling-ope ...@@ -54,33 +54,42 @@ to compile from source. Detailed instruction are in Chapter :ref:`compiling-ope
\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 either
Anaconda or Miniconda. Anaconda or Miniconda.
\2. (Optional) If you want to run OpenMM on a GPU, install CUDA and/or OpenCL. \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 CUDA from * If you have an Nvidia GPU, download the latest drivers from
https://developer.nvidia.com/cuda-downloads. Be sure to install both the https://www.nvidia.com/Download/index.aspx. CUDA itself will be provided by
drivers and toolkit. OpenCL is included with the CUDA drivers. the :code:`cudatoolkit` package 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
version of the Catalyst driver from http://support.amd.com. On OS X, OpenCL version of the drivers from https://support.amd.com. On OS X, OpenCL
is included with the operating system and is supported on OS X 10.10.3 or is included with the operating system and is supported on OS X 10.10.3 or
later. later.
3. Open a command line terminal and type the following command 3. Open a command line terminal and type the following command
:: ::
conda install -c omnia -c conda-forge openmm conda install -c conda-forge openmm
This installs a version of OpenMM that is compiled to work with CUDA 10.1. This installs a version of OpenMM compiled with the latest version of CUDA
Alternatively you can request a version that is compiled for a specific CUDA supported by your drivers. Alternatively you can request a version that is
version with the command compiled for a specific CUDA version with the command
:: ::
conda install -c omnia/label/cuda92 -c conda-forge openmm conda install -c conda-forge openmm cudatoolkit==10.0
where :code:`10.0` should be replaced with the particular CUDA version
you want to target. We build packages for CUDA 9.2 and above on Linux,
and CUDA 10.0 and above on Windows. 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::
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.
where :code:`cuda92` should be replaced with the particular CUDA version
installed on your computer. Supported values are :code:`cuda75`, :code:`cuda80`,
:code:`cuda90`, :code:`cuda91`, :code:`cuda92`, :code:`cuda100`, and :code:`cuda101`. Because
different CUDA releases are not binary compatible with each other, OpenMM can
only work with the particular CUDA version it was compiled with.
4. Verify your installation by typing the following command: 4. Verify your installation by typing the following command:
:: ::
...@@ -491,7 +500,7 @@ script, and can even run it for you. ...@@ -491,7 +500,7 @@ script, and can even run it for you.
To install OpenMM-Setup, open a command line terminal and type the following command To install OpenMM-Setup, open a command line terminal and type the following command
:: ::
conda install -c omnia openmm-setup conda install -c conda-forge openmm-setup
You can then launch it by typing the command You can then launch it by typing the command
:: ::
...@@ -800,7 +809,7 @@ You can install this via conda with: ...@@ -800,7 +809,7 @@ You can install this via conda with:
.. code-block:: bash .. code-block:: bash
$ conda install -c omnia -c conda-forge openmmforcefields $ conda install -c conda-forge openmmforcefields
You can then add a small molecule residue template generator using the Open Force You can then add a small molecule residue template generator using the Open Force
Field Initiative small molecule force fields using the following example: Field Initiative small molecule force fields using the following example:
......
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