Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is open-source software for massively parallel quantum chemistry calculations. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.
The open software for data-driven fuzzy habitat modelling
Input 1 - A training dataset (multiple observations) of up to four variables (predictors) against one (response variable) Input 2 - A test dataset (multiple observations) of the same four variables with unknown response variable Output - Prediction of the response variable for each test observation using fuzzy logic or fuzzy rule-based Bayesian algorithms Habfuzz has been designed as a habitat model to be used in hydrodynamic habitat modelling applications for the prediction of the aquatic habitat suitability in various discharge scenarios in a simulated river reach. Currently it comes with no graphical user interface but is a one-click tool. Just provide your input and let Habfuzz provide you the output. The Habfuzz manual https://github.com/chtheodoro/habfuzz/blob/master/Habfuzz_manual.pdf Habfuzz in the Journal of Open Source Software http://joss.theoj.org/papers/1ad27db8f0976c28a75e20d34eba5ee2 Habfuzz website https://chtheodoro.wixsite.com/habfuzz
Real-time interactive 3D graphics API for scientific simulations
OpenFrames is an Application Programming Interface (API) that provides the ability to add interactive 3D graphics to any scientific simulation. A simulation developer can use OpenFrames to specify what they want to visualize, without having to know any details of computer graphics programming. Visualizations created using OpenFrames are cross-platform, hardware accelerated with OpenGL, and designed specifically to minimize computational overhead. They can be embedded within an existing GUI framework (e.g. Qt, wxWidgets, Winteracter) or created in independent OS-native windows. The OpenFrames API itself is written in C++, and bindings are available for C and Fortran.