Related papers: The ALPS project release 2.0: Open source software…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Computer algebra systems play an important role in science as they facilitate the development of new theoretical models. The resulting symbolic equations are often implemented in a compiled programming language in order to provide fast and…
The lattice Boltzmann method (LBM) has emerged as a prominent technique for solving fluid dynamics problems due to its algorithmic potential for computational scalability. We introduce XLB library, a Python-based differentiable LBM library…
We present the AMPS algorithm, a finite element solution method that combines principal submatrix updates and Schur complement techniques, well-suited for interactive simulations of deformation and cutting of finite element meshes. Our…
Open-source software for cyber-physical systems (CPS) often lacks robust testing involving robotic platforms, resulting in critical errors that remain undetected. This is especially challenging when multiple modules of CPS software are…
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…
A flexible and highly-extensible data assimilation testing suite, named DATeS, is described in this paper. DATeS aims to offer a unified testing environment that allows researchers to compare different data assimilation methodologies and…
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: JK (Coulomb-exchange fitting), RI-MP2 (resolution of the identity MP2), and CABS (complementary auxiliary basis set). If…
We present a set of programming tools (classes and functions written in C++ and based on Message Passing Interface) for fast development of generic parallel (and non-parallel) lattice simulations. They are collectively called MDP 1.2. These…
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the…
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter…
We have successfully ported under GNU Linux ATLAS 9, the widely used stellar atmosphere modeling code, as well as both the SYNTHE suite of programs, its ``companion'' for spectral synthesis, and WIDTH, used to derive chemical abundances…
The use of open-access software is an option that can be considered by those interested in power system studies. In addition, the combination of two or more of these tools can expand the capabilities and the fields of application of each…
A large number of computational scientific research projects make use of open source software packages. However, the development process of such tools frequently differs from conventional software development; partly because of the nature…
We developed a portable code for dissipative particle dynamics (DPD) simulations. This Fortran program named CAMUS has a couple of notable features. One is the omission of constructing the so-called neighboring particles list, providing a…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
We present a proposal for a versatile cold-atom-based quantum simulator of relativistic fermionic theories and topological insulators in arbitrary dimensions. The setup consists of a spin-independent optical lattice that traps a collection…
Pre-trained models (PTMs) are machine learning models that have been trained in advance, often on large-scale data, and can be reused for new tasks, thereby reducing the need for costly training from scratch. Their widespread adoption…
We introduce SpinPulse, an open-source python package for simulating spin qubit-based quantum computers at the pulse-level. SpinPulse models the specific physics of spin qubits, particularly through the inclusion of classical non-Markovian…
Lattice Boltzmann methods are a popular mesoscopic alternative to macroscopic computational fluid dynamics solvers. Many variants have been developed that vary in complexity, accuracy, and computational cost. Extensions are available to…