potter

potter is a set of computational routines to:

• Evaluate virial coefficients of generic potentials and rigid molecules from adaptive multidimensional integration
• Utilize closed-form and empirical routines developed for various canonical potentials (work in progress)

The C++ API documentation (generated by doxygen ) is available here

Automated Tests:

Brought to you by:

• Ian Bell, NIST, ian.bell@nist.gov
• Sven Pohl, Ruhr-Universitat Bochum

License

MIT licensed

Dependencies

• Unmodified Eigen for matrix operations
• Unmodified ThreadPool2 for thread pooling
• Unmodified cubature for multidimensional integration
• Unmodified Cuba for multidimensional integration

Contributing/Getting Help

If you would like to contribute to potter or report a problem, please open a pull request or submit an issue. Especially welcome would be additional tests.

If you want to discuss or request assistance, please open an issue.

Installation

Prerequisites

You will need:

• cmake (on windows, install from cmake, on linux sudo apt install cmake should do it, on OSX, brew install cmake)
• a compiler (on windows, Visual Studio 2015+ (express version is fine), g++ on linux/OSX)

Cmake build

Starting in the root of the repo (a debug build with the default compiler, here on linux):

git clone --recursive https://github.com/usnistgov/potter
cd potter
mkdir build
cd build
cmake ..
cmake --build .

For Visual Studio 2015 (64-bit) in release mode, you would do:

git clone --recursive https://github.com/usnistgov/potter
cd potter
mkdir build
cd build
cmake .. -G "Visual Studio 14 2015 Win64"
cmake --build . --config Release

For other options, see the cmake docs

If you need to update your submodules

git submodule update --init

Debugging

• lstopo from the hwloc package can tell you the physical configuration of the cores
• taskset --cpu-list 0-23 nohup ./potter & will run on the first 24 threads (or you could split up in a different way)