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These are lecture notes for five sessions in the AMSI Winter School on 'Computational Modelling of Heterogeneous Media' held at QUT in July 2019 [https://ws.amsi.org.au/]. Aim: Discuss a mix of new mathematical approaches for multiscale…
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example,…
We present MPWide, a light weight communication library which allows efficient message passing over a distributed network. MPWide has been designed to connect application running on distributed (super)computing resources, and to maximize…
We present nbodykit, an open-source, massively parallel Python toolkit for analyzing large-scale structure (LSS) data. Using Python bindings of the Message Passing Interface (MPI), we provide parallel implementations of many commonly used…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…
Huge amounts of data being generated continuously by digitally interconnected systems of humans, organizations and machines. Data comes in variety of formats including structured, unstructured and semi-structured, what makes it impossible…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
The computing systems used by LHC experiments has historically consisted of the federation of hundreds to thousands of distributed resources, ranging from small to mid-size resource. In spite of the impressive scale of the existing…
Quantum resources are increasingly integrated into high-performance computing (HPC) and cloud environments, but quantum high-performance computing (QHPC) software stacks remain isolated, often proprietary, full-stack solutions lacking…
"Science gateway" (SG) ideology means a user-friendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds,…
Computational micromagnetics requires numerical solution of partial differential equations to resolve complex interactions in magnetic nanomaterials. The Virtual Micromagnetics project described here provides virtual machine simulation…
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…
GPTIPS is a free, open source MATLAB based software platform for symbolic data mining (SDM). It uses a multigene variant of the biologically inspired machine learning method of genetic programming (MGGP) as the engine that drives the…
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…
Hybrid quantum computing systems that combine discrete-variable qubits with continuous-variable qumodes offer promising advantages for quantum simulation, error correction, and sensing applications. However, existing quantum software…
Programming languages, libraries, and development tools have transformed the application development processes for mobile computing and machine learning. This paper introduces the CyPhyHouse - a toolchain that aims to provide similar…