Related papers: VASPKIT: A User-friendly Interface Facilitating Hi…
Density-functional-theory (DFT) simulations with the Vienna Ab initio Simulation Package (VASP) are indispensable in computational materials science but often require extensive manual setup, monitoring, and postprocessing. Here, we…
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…
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…
IVISIT is a generic interactive visual simulation tool that is based on Python/Numpy and can be used for system simulation, parameter optimization, parameter management, and visualization of system dynamics as required, for example,for…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
We present an application, Superplot, for calculating and plotting statistical quantities relevant to parameter inference from a "chain" of samples drawn from a parameter space, produced by e.g. MultiNest. A simple graphical interface…
VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
As a machine-learned potential, the neuroevolution potential (NEP) method features exceptional computational efficiency and has been successfully applied in materials science. Constructing high-quality training datasets is crucial for…
Purpose: As interest in CEST-MRI grows, particularly in the preclinical setting, the necessity for standardized and easy-to-use acquisition and data analysis pipelines has become apparent. While vendors have increasingly introduced support…
Variability Search Toolkit (VaST) is a software package designed to find variable objects in a series of sky images. It can be run from a script or interactively using its graphical interface. VaST relies on source list matching as opposed…
We describe a versatile pipeline for processing the data collected by the Ultra-Violet Imaging Telescope (UVIT) on board Indian Multi-wavelength astronomical satellite AstroSat.The UVIT instrument carries out simultaneous astronomical…
VISPA is a novel development environment for high energy physics analyses, based on a combination of graphical and textual steering. The primary aim of VISPA is to support physicists in prototyping, performing, and verifying a data analysis…
We present the Quantum Hamiltonian Analysis Toolkit (QHAT), a newly developed application that provides a user-friendly interface for studying Hamiltonians and performing Hamiltonian simulation on fault-tolerant quantum computers. QHAT…
Superconducting quantum circuits are a promising hardware platform for realizing a fault-tolerant quantum computer. Accelerating progress in this field of research demands general approaches and computational tools to analyze and design…
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…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation.…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…