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Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
We present an open-source topology-aware hierarchical unstructured mesh partitioning and load-balancing tool TreePart. The framework provides powerful abstractions to automatically detect and build hierarchical MPI topology resembling the…
High-throughput computing projects require the solution of large numbers of problems. In many cases, these problems can be solved on desktop PCs, or can be broken down into independent "PC-solvable" sub-problems. In such cases, the projects…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reaching cellular complexity. At the same time, rational design…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
The ATLAS experiment has developed extensive software and distributed computing systems for Run 3 of the LHC. These systems are described in detail, including software infrastructure and workflows, distributed data and workload management,…
The hybrid runtime (HRT) model offers a path towards high performance and efficiency. By integrating the OS kernel, runtime, and application, an HRT allows the runtime developer to leverage the full feature set of the hardware and…
In this paper, we propose a software tool, called AMYTISS, implemented in C++/OpenCL, for designing correct-by-construction controllers for large-scale discrete-time stochastic systems. This tool is employed to (i) build finite Markov…
Many scientific-software projects test their codes inadequately, or not at all. Despite its well-known benefits, adopting routine testing is often not easy. Development teams may have doubts about establishing effective test procedures,…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network…
We have developed PyTIE (Python Topological Indices Expressions) which is defined as the collections of Python packages such as PyTIE D, PyTIE DS, PyTIE SMS DE, and PyTIE SMS DSE, which are open-source software packages and cross-platform…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Quantum computing with qudits, an extension of qubits to multiple levels, is a research field less mature than qubit-based quantum computing. However, qudits can offer some advantages over qubits, by representing information with fewer…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
Applications are increasingly written as dynamic workflows underpinned by an execution framework that manages asynchronous computations across distributed hardware. However, execution frameworks typically offer one-size-fits-all solutions…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
High-level synthesis (HLS) has been widely adopted as it significantly improves the hardware design productivity and enables efficient design space exploration (DSE). Existing HLS tools are built using compiler infrastructures largely based…
We present QCommute, a software tool implemented in C++ for symbolic computation of nested commutators between a Hamiltonian and local observables in quantum many-body spin-1/2 systems on one-, two-, and three-dimensional hypercubic…