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INSTALL.rst

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INSTALLATION INSTRUCTIONS

  1. Install dependencies

    To compile and install Sire you need to have a UNIX or UNIX-like environment (e.g. working bash shell), a working C++ compiler that fully supports C++-14 (e.g. gcc >= 5.0 or clang >= 3.7 are recommended), a working installation of cmake (version 3.0.0 minimum), and a working git client, so that you can download the source. You also need an internet connection to allow you to download Sire and for the Sire build to automatically download all of its dependencies.

    Note, on OS X you must make sure that you have installed XCode and the command line developer tools. Install the tools using "xcode-select --install" and following the instructions. Without the tools, you will find that some dependencies won't compile, with errors like "Cannot find stdio.h"

  2. Download Sire using

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

  3. Change into the resulting Sire directory

    cd Sire

  4. Run the script to automatically compile and install Sire

    ./compile_sire.sh

    This script will ask you which directory you want to install Sire. By default, this is ${HOME}/sire.app. You can choose anywhere you want. In the documentation, $SIRE will refer to this installation directory. You should set this as an environment variable, e.g.

    export SIRE=$HOME/sire.app

  5. Running Sire

    To run a Sire script, e.g. script.py, simply using the Sire python executable, e.g.

    $SIRE/bin/python script.py

    Sire will automatically use all of the cores in a node to parallelise the job.

    Sire also comes with a set of installed scripts, that are linked to in the $SIRE/bin directory. These include the "waterswap" script. To get help with these scripts, use "--help", e.g.

    $SIRE/bin/waterswap --help

  6. Distributing your binaries

    To package your installation of Sire up into a self-extracting executable, type

    $SIRE/bin/package_sire

    This will build a "sire.run" package that can be used to install Sire on any machine that uses the same operating system, C and C++ library as that on which you compiled the binary.

    To get further help, please get in touch with the authors via the Sire mailing lists, or via the email links on the Sire website, http://siremol.org