Related papers: Recent developments in the PySCF program package
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,…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
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,…
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…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
The Phychip project is a collaborative European research initiative to design and implement computation using the organism Physarum polycephalum; it is funded by the Seventh Framework Programme (FP7) by the European Commission within CORDIS…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
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 $f(R)$,…
Call graph construction is the foundation of inter-procedural static analysis. PYCG is the state-of-the-art approach for constructing call graphs for Python programs. Unfortunately, PyCG does not scale to large programs when adapted to…
PhyCV is the first computer vision library which utilizes algorithms directly derived from the equations of physics governing physical phenomena. The algorithms appearing in the current release emulate, in a metaphoric sense, the…
The development and operation of large-scale particle physics facilities rely not only on accelerators and detectors, but also on sustained, high-precision simulation infrastructure. Originating in Lund in the late 1970s and continuously…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
The advent of modern data processing has led to an increasing tendency towards interdisciplinarity, which frequently involves the importation of different technical approaches. Consequently, there is an urgent need for a unified data…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
The purpose of this paper is to show how existing scientific software can be parallelized using a separate thin layer of Python code where all parallel communication is implemented. We provide specific examples on such layers of code, and…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
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…
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…
PHCpack is a large software package for solving systems of polynomial equations. The executable phc is menu driven and file oriented. This paper describes the development of phcpy, a Python interface to PHCpack. Instead of navigating…
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…