相关论文: interface_master: Python package building CSL and …

Simulations of liquid-gas systems with extended interfaces are observed to fail to give accurate results for two reasons: the interface can get ``stuck'' on the lattice or a density overshoot develops around the interface. In the first case…

There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…

Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…

This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…

We present the software package binary_c-python which provides a convenient and easy-to-use interface to the binary_c framework, allowing the user to rapidly evolve individual systems and populations of stars. binary_c-python is available…

E-graphs have emerged as a versatile data structure with applications in synthesis, optimization, and verification through techniques such as equality saturation. This paper introduces Python bindings for the experimental egglog library…

This paper introduces the design and implementation of PyOptInterface, a modeling language for mathematical optimization embedded in Python programming language. PyOptInterface uses lightweight and compact data structure to bridge…

partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…

relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and…

Advances in high-throughput microscopy have enabled the rapid acquisition of large numbers of high-content microscopy images. Whether by deep learning or classical algorithms, image analysis pipelines then produce single-cell features. To…

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…

The computer programs most users interact with daily are driven by a graphical user interface (GUI). However, many scientific applications are used with a command line interface (CLI) for the ease of development and increased flexibility…

The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…

In this technical report, we describe a new version of SimpleSBML which provides an easier to use interface to python-libSBML allowing users of Python to more easily construct, edit, and inspect SBML based models. The most commonly used…

The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…

One of the ultimate goals of software engineering is to leave virtual spaces and move real things. We take one step toward supporting users with this goal by connecting a type-based synthesis algorithm, (CL)S, and its IDE to a logistics lab…

There are many different probabilistic programming languages that are specialized to specific kinds of probabilistic programs. From a usability and scalability perspective, this is undesirable: today, probabilistic programmers are forced…

A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…

The Python--elsA user interface of the elsA cfd (Computational Fluid Dynamics) software has been developed to allow users to specify simulations with confidence, through a global context of description objects grouped inside scripts. The…