Macs in Chemistry

Insanely Great Science

Sire

 

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.

Sire is available via conda

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

Note that on OS X you will need to run Python scripts with the sire_python interpreter. This is due to an issue with the default Python interpreter that is installed via Conda

You can also download the binary here

http://siremol.org/pages/binaries.html

And compile from source from GitHub

https://github.com/michellab/Sire

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).


blog comments powered by Disqus