How to get Sire?

Sire is developed online and is released under the open source, GPL license. It is free to download and use. Note that Sire comes with no warranty and no guarantee of correctness. Please do not rely on Sire for commercial development. You have several choices for how you can download and get Sire working on your machine.

Conda package

Sire is available as a Conda package.

To install the latest release, run:

conda install -c conda-forge -c omnia -c michellab sire

To install the latest development version, run:

conda install -c conda-forge -c omnia -c michellab/label/dev sire

Unless you add the required channels to your Conda configuration, then you’ll need to add them when updating, e.g., for the development package:

conda update -c conda-forge -c omnia -c michellab/label/dev sire

Download a Sire binary

The latest release of Sire can be downloaded from here. There are compiled binaries available for Linux (64bit), Windows (64bit, 7 or above) and for OS X (10.8 [Mountain Lion] and above).

For Linux and OS X, Sire is downloaded as a self-extracting executable, called sire_X-X-XXX.run. Simply run this file, e.g. by typing

chmod a+x ./sire_X-X-XXX.run
./sire_X-X-XXX.run

in a shell, and follow the instructions to install Sire wherever you want. Sire will install into a directory called sire.app, in which all of the binaries and libraries will be located. You can run the Sire python environment by running

./sire.app/bin/python

or you can run Sire executables, such as waterswap, by running

./sire.app/bin/waterswap

The Windows binary is experimental. Unpack the zip file into C:\sire. Then you can start C:\sire\mingw64.exe. This will start a command shell. You can now run Python by typing

python3

Or can run a Sire executable script by typing

python3 -u /mingw64/share/Sire/scripts/waterswap.py

Download the Sire source code

If you don’t want (or can’t find) a pre-built binary for your platform, then you can download a source release that can be downloaded from here. Please follow the instructions inside the download to compile and install Sire.

Browse and download from the Sire GitHub repository

The main purpose of Sire is to allow simulators to quickly prototype and develop new simulation algorithms. You can stay up to date with the latest developments by browsing and downloading code from the Sire GitHub repository. Please feel free to clone or fork this repository, and to contribute to Sire development via pull requests.

To download from GitHub, you will need a working git client. You can then clone using the command

git clone https://github.com/michellab/Sire.git

This will clone into a directory called Sire. To compile, type

cd Sire
./compile_sire.sh

A small word of warning, compilation can easily take up to an hour!

OpenMM compatibility

Some Sire functionality requires OpenMM. Although a bundled version is provided as part of the installation, this may not be appropriate for your GPU drivers. To automatically detect and install a suitable version of OpenMM, simply run the following command post-install:

optimise_openmm

(Note that, depending on your installation method, optimise_openmm may be located in $HOME/sire.app/bin.)

Alternatively, to manually install a particular version of OpenMM you can use a specific Conda label, e.g.:

conda install -c omnia/label/cuda90 openmm

If you have compiled Sire against a custom OpenMM installation, then you’ll need to set the OPENMM_PLUGIN_DIR environment variable to point to the correct plugin location. By default this variable is set to the plugin directory of the bundled OpenMM package.