相关论文: Pythonic Black-box Electronic Structure Tool (PyBE…

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 PyChEst, a Python package which provides tools for the simultaneous estimation of multiple changepoints in the distribution of piece-wise stationary time series. The nonparametric algorithms implemented are provably consistent…

Black-box optimization (BBO) has a broad range of applications, including automatic machine learning, experimental design, and database knob tuning. However, users still face challenges when applying BBO methods to their problems at hand…

pyGDM is a python toolkit for electro-dynamical simulations in nano-optics based on the Green Dyadic Method (GDM). In contrast to most other coupled-dipole codes, pyGDM uses a generalized propagator, which allows to cost-efficiently solve…

This paper describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit…

Modeling should play a central role in K-12 STEM education, where it could make classes much more engaging. A model underlies every scientific theory, and models are central to all the STEM disciplines (Science, Technology, Engineering,…

We present the Python-based Molecule Builder for ESPResSo (pyMBE), an open source software to design custom Coarse-Grained (CG) models, as well as pre-defined models of polyelectrolytes, peptides and globular proteins in the Extensible…

ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…

PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…

In the era of gravitational-wave astronomy, general-relativistic simulations of compact objects play a role of paramount importance. These calculations can be performed with the Einstein Toolkit, an open-source and community-supported…

NUBO, short for Newcastle University Bayesian Optimisation, is a Bayesian optimization framework for the optimization of expensive-to-evaluate black-box functions, such as physical experiments and computer simulators. Bayesian optimization…

We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Green's…

Eisen is an open source python package making the implementation of deep learning methods easy. It is specifically tailored to medical image analysis and computer vision tasks, but its flexibility allows extension to any application. Eisen…

PyGSTi is a Python software package for assessing and characterizing the performance of quantum computing processors. It can be used as a standalone application, or as a library, to perform a wide variety of quantum characterization,…

The emission lines from ionized nebulae allow us to determine their physical and chemical properties, along with the interstellar extinction. "pyEQUIB" is a pure Python open-source package including several application programming interface…

Deep learning has had remarkable success in robotic perception, but its data-centric nature suffers when it comes to generalizing to ever-changing environments. By contrast, physics-based optimization generalizes better, but it does not…

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 PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation.…

This paper presents the PyEB tool, a Python implementation of the Event-B refinement calculus. The PyEB tool takes a Python program and generates several proof obligations that are then passed into the Z3 solver for verification purposes.…

We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Processing Unit (GPU). The \texttt{NVIDIA} Compute Unified Device…