Related papers: The ALPS project release 2.0: Open source software…
We present version 2 of QuTiP, the Quantum Toolbox in Python. Compared to the preceding version [Comput. Phys. Comm. 183 (2012) 1760], we have introduced numerous new features, enhanced performance, made changes in the Application…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Understanding the physics of strongly correlated materials is one of the grand challenge problems for physics today. A large class of scientifically interesting materials, from high-$T_c$ superconductors to spin liquids, involve medium to…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
Large language models have become proficient at generating functional code, but ensuring the output truly matches the programmer's intent remains difficult. Testing improves trust, yet for safety-critical applications, formal verification…
QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…
The MPLAPACK (formerly MPACK) is a multiple-precision version of LAPACK (https://www.netlib.org/lapack/). MPLAPACK version 2.0.1 is based on LAPACK version 3.9.1 and translated from Fortran 90 to C++ using FABLE, a Fortran to C++…
LAMMPS is a widely popular classical Molecular Dynamics package. It was designed for materials modeling but it is well prepared for simulations in Soft Matter. The use packages like LAMMPS has advantages and disadvantages. The main…
Large language models (LLMs) present intriguing opportunities to enhance user interaction with traditional algorithms and tools in real-world applications. An advanced planning system (APS) is a sophisticated software that leverages…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
Fully automatic worst-case complexity analysis has a number of applications in computer-assisted program manipulation. A classical and powerful approach to complexity analysis consists in formally deriving, from the program syntax, a set of…
Massively parallel Fourier transforms are widely used in computational sciences, and specifically in computational fluid dynamics which involves unbounded Poisson problems. In practice the latter is usually the most time-consuming operation…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
The needs to assess robust performances for complex systems and to answer tighter regulatory processes (security, safety, environmental control, and health impacts, etc.) have led to the emergence of a new industrial simulation challenge:…
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of…
Embedded cyber-physical systems (CPS) are commonly built upon heterogeneous digital and analog integrated circuits, including sensors and actuators. Less common is their deployment on parallel, NoC based designs based on general purpose…
We discuss the present state and planned updates of CosmoLattice, a cutting-edge code for lattice simulations of non-linear dynamics of scalar-gauge field theories in an expanding background. We first review current capabilities of the…
Large language models (LLMs) can generate code rapidly but remain unreliable for scientific algorithms whose correctness depends on structural assumptions rarely explicit in the source literature. We introduce a multi-stage LLM-assisted…
Scientific software is one of the key elements for reproducible research. However, classic publications and related scientific software are typically not (sufficiently) linked, and it lacks tools to jointly explore these artefacts. In this…