相关论文: Implementation strategies in phonopy and phono3py

ScopeSim is a flexible multipurpose instrument data simulation framework built in Python. It enables both raw and reduced observation data to be simulated for a wide range of telescopes and instruments quickly and efficiently on a personal…

We have produced a new software package for the simulation of pulsar populations, \textsc{PsrPopPy}, based on the \textsc{Psrpop} package. The codebase has been re-written in Python (save for some external libraries, which remain in their…

This paper presents SunPy (version 0.5), a community-developed Python package for solar physics. Python, a free, cross-platform, general-purpose, high-level programming language, has seen widespread adoption among the scientific community,…

Scientific software-defined as computer programs, scripts, or code used in scientific research, data analysis, modeling, or simulation-has become central to modern research. However, there is limited research on the readability and…

Recent releases of open-source research codes and solvers for numerically solving partial differential equations in Python present a great opportunity for educators to integrate these codes into the classroom in a variety of ways. The ease…

While software and algorithms have become increasingly important in astronomy, the majority of authors who publish computational astronomy research do not share the source code they develop, making it difficult to replicate and reuse the…

Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…

We present recent developments in the parallelization scheme of ECHO-3DHPC, an efficient astrophysical code used in the modelling of relativistic plasmas. With the help of the Intel Software Development Tools, like Fortran compiler and…

The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

We present the DTFE public software, a code for reconstructing fields from a discrete set of samples/measurements using the maximum of information contained in the point distribution. The code is written in C++ using the CGAL library and is…

Nowadays there are several classes of constrained codes intended for different applications. The following two large classes can be distinguished. The first class contains codes with local constraints; for example, the source data must be…

Simulations are valuable tools for empirically evaluating the properties of statistical methods and are primarily employed in methodological research to draw general conclusions about methods. In addition, they can often be useful to…

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…

This paper presents EinsteinPy (version 0.3), a community-developed Python package for gravitational and relativistic astrophysics. Python is a free, easy to use a high-level programming language which has seen a huge expansion in the…

We present the first public version (v0.2) of the open-source and community-developed Python package, Astropy. This package provides core astronomy-related functionality to the community, including support for domain-specific file formats…

Modern statistical estimation is often performed in a distributed setting where each sample belongs to a single user who shares their data with a central server. Users are typically concerned with preserving the privacy of their samples,…

This paper describes an Open Source Software (OSS) project: PythonRobotics. This is a collection of robotics algorithms implemented in the Python programming language. The focus of the project is on autonomous navigation, and the goal is…

A large scientific community depends on the precise modelling of complex processes in particle cascades in various types of matter. These models are used most prevalently in cosmic-ray physics, astrophysical-neutrino physics, and gamma-ray…

Combinatorial group testing reduces screening costs and turnaround time but remains challenging to apply due to design complexity, varying applicability, and lack of implementation tools. Here we present PoolPy, a unified end-to-end…