The Interface for Multiscale Physics and ChemisTry intends to provide a common friendly interface to interact with multiple C++ libraries. The interface can be either used directly from C++, or from a Python-based integrated development environment (see here ).

Currently Impact includes:

Atomism : A library for statistical analytic mechanics computations of molecular properties (thermo, reaction rate) from potential energy surfaces.

Antioch : High performance, thread safe, GPU accelerated, library for chemical kinetics.

Queso : A library aimed for the solution of statistical inverse problems, and the prediction of quantities of interest along with the quantification of their uncertainties. It can run over uniprocessor or multiprocessor environments

The base version of Impact comes with Atomism, you need in this case:

1. [boost] (http://www.boost.org/), you should compile it with C++11 if you plan to work with Antioch. To select a custom build directory to link with impact, set the BOOST_ROOT option to cmake (e.g. 'cmake -DBOOST_ROOT=my/path CMakeLists.txt' ).
2. [python2.7] (http://www.python.org/download/releases/2.7/). I did not try with other version.
3. [pyside] (http://qt-project.org/wiki/PySide). This library is required to launch the IDE.

To include Antioch or Queso packages, you need the associated libraries.

1. VTK - For volume rendering, a recent version (6.) is needed

1. Matplotlib is used anytime a graphic is drawn, standart python packages are needed.

Impact uses cmake build system

1. cmake CMakeLists.txt. Warning: The first time you run this command, do it twice (I don't know why...). (for more options about build options do 'cmake -L')
2. make (note parallel builds are supported)
3. make install

1. export PYTHONPATH=$PathOfInstallDir/python
2. from the bin directory: python impact_gui.py

Get and compile Antioch code. You can set the option ANTIOCH_INCLUDE_DIR to a custom path if cmake can not find Antioch by itself.

cmake -DANTIOCH=1 CMakeLists.txt ; make; make install.

Get and compile Queso code. You can set the option ANTIOCH_INCLUDE_DIR to a custom path if cmake can not find Antioch by itself.

cmake -DQUESO=1 CMakeLists.txt ; make; make install.