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, [email protected]
- Sven Pohl, Ruhr-Universitat Bochum
MIT licensed
- Unmodified Eigen for matrix operations
- Unmodified ThreadPool2 for thread pooling
- Unmodified cubature for multidimensional integration
- Unmodified Cuba for multidimensional integration
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.
You will need:
- cmake (on windows, install from cmake, on linux
sudo apt install cmakeshould do it, on OSX,brew install cmake) - a compiler (on windows, Visual Studio 2015+ (express version is fine), g++ on linux/OSX)
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
lstopofrom the hwloc package can tell you the physical configuration of the corestaskset --cpu-list 0-23 nohup ./potter &will run on the first 24 threads (or you could split up in a different way)