Related papers: The Python-based Simulations of Chemistry Framewor…
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…
PHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application in the basic sciences such as physics and materials…
Hardware generation languages (HGLs) increase hardware design productivity by creating parameterized modules and test benches. Unfortunately, existing tools are not widely adopted due to several demerits, including limited support for…
Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Previous BO implementations, for example as they exist in the…
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…
The Python package fluidsim is introduced in this article as an extensible framework for Computational Fluid Mechanics (CFD) solvers. It is developed as a part of FluidDyn project (Augier et al., 2018), an effort to promote open-source and…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
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…
In recent years, there has been increasing interest in network diffusion models and related problems. The most popular of these are the independent cascade and linear threshold models. Much of the recent experimental work done on these…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
The usage of the high-level scripting language Python has enabled new mechanisms for data interrogation, discovery and visualization of scientific data. We present yt, an open source, community-developed astrophysical analysis and…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis…
The HistFactory p.d.f. template is per-se independent of its implementation in ROOT and it is useful to be able to run statistical analysis outside of the ROOT, RooFit, RooStats framework. pyhf is a pure-Python implementation of that…
Recently proposed modifications of the standard particle-in-cell (PIC) method resolve long-standing limitations such as exact preservation of physically conserved quantities and unbiased ensemble down-sampling. Such advances pave the way…
The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
In this paper we present PyCF3, a python client for the cosmological distance-velocity calculator CosmicFlow-3. The project has a cache and retry system designed with the objective of reducing the stress on the server and mitigating the…