Related papers: Recent developments in the PySCF program package
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…
\textsc{Pykat} is a Python package which extends the popular optical interferometer modelling software \textsc{Finesse}. It provides a more modern and efficient user interface for conducting complex numerical simulations, as well as…
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…
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…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
Scientific workflows are a cornerstone of modern scientific computing. They are used to describe complex computational applications that require efficient and robust management of large volumes of data, which are typically stored/processed…
Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…
Deep learning frameworks have often focused on either usability or speed, but not both. PyTorch is a machine learning library that shows that these two goals are in fact compatible: it provides an imperative and Pythonic programming style…
We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…
The National Science Foundation has identified a new thrust area in Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP) in its core program. The main purpose of this thrust area is to capture…
DisCoPy (Distributional Compositional Python) is an open source toolbox for computing with string diagrams and functors. In particular, the diagram data structure allows to encode various kinds of quantum processes, with functors for…
Access to vast amounts of data along with affordable computational power stimulated the reincarnation of neural networks. The progress could not be achieved without adequate software tools, lowering the entry bar for the next generations of…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
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…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
Python has become the prime language for application development in the Data Science and Machine Learning domains. However, data scientists are not necessarily experienced programmers. While Python lets them quickly implement their…
Programming languages, libraries, and development tools have transformed the application development processes for mobile computing and machine learning. This paper introduces the CyPhyHouse - a toolchain that aims to provide similar…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…