Category: Software

Aims to model the spread of the virus and the impact that a pandemic could have on critical social services (police, fire, healthcare, etc.) in communities, regions, and countries. We are scaling agent-based models (used successfully for many years for modelling Ebola, Zika, and other outbreaks) to model the behaviour of large populations at the individual level in order to test models of infection, transmission, disease, outcome, and recovery. Our models can account for person-to-person contact and flows of people to/from work, school, shopping, etc. Using DOE supercomputers, we can model entire cities with millions of individuals and test both hypotheses concerning transmission and policies for reducing rates of transmission, as well as understanding the impact of loss of staffing for critical services. The first version of the ChiCOVID model (ChiCOVID v1) include the individual disease progression within each agent.

T-HySEA solves the 2D shallow water equations on hydrostatic and dispersive versions. T-HySEA is based on a high-order Finite Volume (FV) discretization (hydrostatic) with Finite Differences (FD) for the dispersive version on two-way structured nested meshes in spherical coordinates. Initial conditions from the Okada model or initial deformation, synchronous and asynchronous multi-Okada, rectangular and triangular faults.

QMCkl – Quantum Monte Carlo Kernel Library

The domain of quantum chemistry needs a library in which the main kernels of Quantum Monte Carlo (QMC) methods are implemented. In the library are provided a standard API and tests to enable the development of high-performance QMCkl implementations taking advantage of modern hardware.

The multi-physics code m-AIA (formerly called ZFS) is under active development since more than 15 years at the Institute of Aerodynamics (AIA) of RWTH Aachen University. It has been used successfully in various national and EU funded projects for the simulation of engineering flow and noise prediction problems. Individual solvers for multi-phase and turbulent, combusting flows, heat conduction and acoustic wave propagation can be fully coupled and run efficiently on HPC systems. The various methods include finite-volume solvers for, e.g., the Navier-Stokes equations, lattice Boltzmann methods and discontinuous Galerking schemes for the solution of acoustic perturbation equations. Boundary fitted, block structures meshes as well as hierarchical Cartesian meshes can be used. A fully conservative cut-cell method is used for the boundary formulation for immersed bodies, which are also allowed to move freely in the solution domain.

LibFlow-X can perform various types of ab initio tasks, using any of the aiCMS codes

CC4S-X demonstrate that CC methodology can be formulated and implemented in such a way that it can be easily linked to any community code providing the basic ingredients. In fact, a majority of the required mathematical expressions can be largely abstracted from the underlying code or even basis set (code family).

Green-X a library comprising cubic scaling RPA and GW approaches

Libxc-X will enable exascale DFT to be integrated into any code.

ELPA-X enable exascale DFT to be integrated into any code

FACS can model Covid-19 spread on the local level, and provide estimations of the spread of infections and hospital arrivals, given a range of public health interventions. Such models, once verified and validated, can help to support local decision-making for an effective response to the epidemic with the health and social care capabilities.