相关论文: Implementation strategies in phonopy and phono3py
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Simflowny is an open platform which automatically generates parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support an extended set of families of models,…
We describe a novel, interdisciplinary, computational methods course that uses Python and associated numerical and visualization libraries to enable students to implement simulations for a number of different course modules. Problems in…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Biophysics is a subject that is spread over many disciplines and transcends the skills and knowledge of the individual student. This makes it challenging both to teach and to learn. Educational materials are described to aid in teaching…
Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…
Increasing data volumes from scientific simulations and instruments (supercomputers, accelerators, telescopes) often exceed network, storage, and analysis capabilities. The scientific community's response to this challenge is scientific…
Python is a popular high-level general-purpose programming language also heavily used by the scientific community. It supports a variety of different programming paradigms and is preferred by many for its ease of use. With the vision of…
The tools used to engineer something are just as important as the thing that is actually being engineered. In fact, in many cases, the tools can indeed determine what is engineerable. In fusion and fission1 energy engineering, software has…
The use of Python is noticeably growing among the scientific community, and Astronomy is not an exception. The power of Python consists of being an extremely versatile high-level language, easy to program that combines both traditional…
Building Performance Simulation (BPS) uses advanced computational and data science methods. Reproducibility, the ability to obtain the same results by using the same data and methods, is essential in BPS research to ensure the reliability…
HolPy is an interactive theorem proving system implemented in Python. It uses higher-order logic as the logical foundation. Its main features include a pervasive use of macros in producing, checking, and storing proofs, a JSON-based format…
An open source software package for performing dynamic RMS simulation of small to medium-sized power systems is presented, written entirely in the Python programming language. The main objective is to facilitate fast prototyping of new wide…
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized…
We describe pyro: a simple, freely-available code to aid students in learning the computational hydrodynamics methods widely used in astrophysics. pyro is written with simplicity and learning in mind and intended to allow students to…
AsaPy is a custom-made Python library designed to simplify and optimize the analysis of aerospace simulation data. Instead of introducing new methodologies, it excels in combining various established techniques, creating a unified,…
Computational analysis has become ubiquitous within the heliophysics community. However, community standards for peer-review of codes and analysis have lagged behind these developments. This absence has contributed to the reproducibility…
In resent years, the software ecosystem for numerical simulation still remains fragmented, with different algorithms and discretization methods often implemented in isolation, each with distinct data structures and programming conventions.…