Related papers: C2x: a tool for visualisation and input preparatio…
We introduce Bin2Vec, a new framework that helps compare software programs in a clear and explainable way. Instead of focusing only on one type of information, Bin2Vec combines what a program looks like (its built-in functions, imports, and…
We introduce a high-level graphical framework for designing and analysing quantum error correcting codes, centred on what we term the coherent parity check (CPC). The graphical formulation is based on the diagrammatic tools of the…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
We present CV4Code, a compact and effective computer vision method for sourcecode understanding. Our method leverages the contextual and the structural information available from the code snippet by treating each snippet as a…
Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…
The OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures and 3D grid data in the Gaussian cube format…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
Tackling binary program analysis problems has traditionally implied manually defining rules and heuristics, a tedious and time-consuming task for human analysts. In order to improve automation and scalability, we propose an alternative…
Representing scientific data sets efficiently on external storage usually involves converting them to a byte string representation using specialized reader/writer routines. The resulting storage files are frequently difficult to interpret…
Program developers spend significant time on optimizing and tuning programs. During this iterative process, they apply optimizations, analyze the resulting code, and modify the compilation until they are satisfied. Understanding what the…
PICsar2D is a 2.5D relativistic, electromagnetic, particle in cell code designed for studying the pulsar magnetosphere. The source code and a suite of Python analysis routines can be downloaded from…
A visual programming language uses pictorial tools such as diagrams to represent its structural units and control stream. It is useful for enhancing understanding, maintenance, verification, testing, and parallelism. This paper proposes a…
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…
Most particle induced X-ray emission (PIXE) data analysis codes are not focused on handling multilayered samples. We have developed an open-source library called "LibCPIXE", for PIXE data analysis. It is written in standard C and implements…
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base…
We present a generalized framework for cellular/lattice based visualizations in two dimensions based on state of the art computing abstractions. Our implementation takes the form of a library of reusable functions written in C++ which hides…
2LS ("tools") is a verification tool for C programs, built upon the CPROVER framework. It allows one to verify user-specified assertions, memory safety properties (e.g. buffer overflows), numerical overflows, division by zero, memory leaks,…
In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate 3D cubes for various types of molecular…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Binary code analysis is widely used to assess a program's correctness, performance, and provenance. Binary analysis applications often construct control flow graphs, analyze data flow, and use debugging information to understand how machine…