/Sire

Sire Molecular Simulations Framework
  1. C++ 93.1%
  2. Python 4.3%
  3. Fortran 1.2%
  4. CMake 0.9%
  5. C 0.4%
  6. Shell 0.1%
C++ Python Fortran CMake C Shell
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@lohedges
lohedges Revert to non-optional argument until fixing Python wrapper ambiguity. 
[ci skip]
Latest commit a379e22 Aug 14, 2018
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build Import pytest. [ci skip] Jan 8, 2018
corelib Revert to non-optional argument until fixing Python wrapper ambiguity. Aug 14, 2018
wrapper Revert to non-optional argument until fixing Python wrapper ambiguity. Aug 14, 2018
.gitignore .idea added to gitignore Feb 22, 2017
.travis.yml Fixed travis file so that gcc 4.9 is not included Apr 13, 2017
CHANGELOG Updated changelog and version numbers ready for 2018.2.0 Jul 2, 2018
CODING_STYLE.md Updated the coding style guide Aug 3, 2017
INSTALL.rst Updated the 'CHANGELOG' and other README files to reflect the Jan 9, 2018
LICENSE [INSTALL] installation information updated Aug 19, 2015
README.rst Updated the 'CHANGELOG' and other README files to reflect the Jan 9, 2018
WINDOWS_INSTALL.rst Updated the 'CHANGELOG' and other README files to reflect the Jan 9, 2018
compile_sire.sh Updating to a newer miniconda to see if this fixes some of our Jul 2, 2018

README.rst

Sire

About

Sire is a free, open source, multiscale molecular simulation framework, written to allow computational modellers to quickly prototype and develop new algorithms for molecular simulation and molecular design. Sire is written as a collection of libraries, each of which contains self-contained and robust C++/Python building blocks. These building blocks are vectorised and thread-aware and can be streamed (saved/loaded) to and from a version-controlled and tagged binary format, thereby allowing them to be combined together easily to build custom multi-processor molecular simulation applications.

For more information about how to use Sire, and about application built with Sire, please visit the Sire website.

Installation

There are many pre-built binary packages, which are available for Linux, Mac OS X and Windows, which are quick and easy to install.

However, as you are here, it is likely you want to download the latest, greatest version of the code, which you will need to compile. To compile Sire, you need a working C++ compiler with at least C++ 2014 support (gcc >= 5 or clang >= 3.7), cmake (version 3.0.0 or above), a Git client to download the source, and a working internet connection (needed by the Sire compilation scripts to download additional dependencies).

The easy install option is:

git clone git@github.com:michellab/Sire.git
cd Sire
./compile_sire.sh

A small word of warning, the compilation can easily take over an hour!

The above will download and install a new miniconda python installation, into which Sire will be compiled and deployed (together with its dependencies). This is by far the easiest way to compile and install Sire, and is the route we strongly recommend. If you have any problems with compiling and installing Sire, then please get in touch using the links below.

If you want to install Sire into an existing miniconda or Anaconda Python installation, please follow the instructions in build/INSTALL_INTO_ANACONDA.rst.

Support and Development

Bugs, Comments, Questions

For bug reports/sugguestions/complains please file an issue on GitHub. or contact the developers via the google user group: https://groups.google.com/forum/#!forum/sire-users

Developers guide

Please visit the website for information on how to develop applications using Sire.

Travis -- Autobuild feature

Since Sire is quite large, a build can take quite long and might not be neccessary if a commit is only fixing a couple of typos. Simply add the line [ci skip] to your commit message and Travis will not invoke an autobuild.