Related papers: The Python-based Simulations of Chemistry Framewor…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…
PySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using pure Python. High-performance code is…
Many numerical simulation tools have been developed and are on the market, but there is still a strong need for appropriate tools capable of simulating multi-field problems, especially in aeroacoustics. Therefore, openCFS provides an…
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling…
We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum…
We present PySCo, a fast and user-friendly Python library designed to run cosmological $N$-body simulations across various cosmological models, such as $\Lambda$CDM and $w_0w_a$CDM, and alternative theories of gravity, including $f(R)$,…
bayesian_pyhf is a Python package that allows for the parallel Bayesian and frequentist evaluation of multi-channel binned statistical models. The Python library pyhf is used to build such models according to the HistFactory framework and…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
We present PyFCG, an open source software library that ports Fluid Construction Grammar (FCG) to the Python programming language. PyFCG enables its users to seamlessly integrate FCG functionality into Python programs, and to use FCG in…
Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…
Python is known to be a versatile language, well suited both for beginners and advanced users. Some elements of the language are easier to understand than others: some are found in any kind of code, while some others are used only by…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
Geoff is a collection of Python packages that form a framework for automation of particle accelerator controls. With particle accelerator laboratories around the world researching machine learning techniques to improve accelerator…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
The need for computational resources grows as computational algorithms gain popularity in different sectors of the scientific community. This search has stimulated the development of several cloud platforms that abstract the complexity of…