相关论文: Sarkas: A Fast Pure-Python Molecular Dynamics Suit…
This paper reports on Matlab Channel Access (MCA) Toolbox Matlab [1] interface to Epics Channel Access (CA) client library. We are developing the toolbox for SPEAR3 accelerator controls but it is of general use for accelerator and…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
Numerical relativity simulations are crucial for studying black holes and have been instrumental in the detection of gravitational waves by the LVK. However, these simulations produce vast amounts of data that must be processed in order to…
We present an overview of Sherpa, an open source Python project, and discuss its development history, broad design concepts and capabilities. Sherpa contains powerful tools for combining parametric models into complex expressions that can…
Data mining, particularly the analysis of multivariate time series data, plays a crucial role in extracting insights from complex systems and supporting informed decision-making across diverse domains. However, assessing the similarity of…
SafePILCO is a software tool for safe and data-efficient policy search with reinforcement learning. It extends the known PILCO algorithm, originally written in MATLAB, to support safe learning. We provide a Python implementation and…
Development of scientific software involves tradeoffs between ease of use, generality, and performance. We describe the design of a general hyperbolic PDE solver that can be operated with the convenience of MATLAB yet achieves efficiency…
SpK is part of the numerical codebase at Imperial College London used to model high energy density physics (HEDP) experiments. SpK is an efficient atomic and microphysics code used to perform detailed configuration accounting calculations…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
Plyades: A Python Library for Space Mission Design Designing a space mission is a computation-heavy task. Software tools that conduct the necessary numerical simulations and optimizations are therefore indispensable. The usability of…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We describe Pegasus, a new hybrid-kinetic particle-in-cell code tailored for the study of astrophysical plasma dynamics. The code incorporates an energy-conserving particle integrator into a stable, second-order--accurate, three-stage…
Linear operators and optimisation are at the core of many algorithms used in signal and image processing, remote sensing, and inverse problems. For small to medium-scale problems, existing software packages (e.g., MATLAB, Python numpy and…
As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…
scida is a Python package for reading and analyzing large scientific data sets with support for various cosmological and galaxy formation simulations out-of-the-box. Data access is provided through a hierarchical dictionary-like data…
Numerical solutions of partial differential equations enable a broad range of scientific research. The Dedalus Project is a flexible, open-source, parallelized computational framework for solving general partial differential equations using…
pandapower is a Python based, BSD-licensed power system analysis tool aimed at automation of static and quasi-static analysis and optimization of balanced power systems. It provides power flow, optimal power flow, state estimation,…
Development of computer technology in chemistry, bring many application of chemistry. Not only the application to visualize the structure of molecule but also to molecular dynamics simulation. One of them is Gromacs. Gromacs is an example…
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…