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We present Open Multi-Processing (OpenMP) version of Fortran 90 programs for solving the Gross-Pitaevskii (GP) equation for a Bose-Einstein condensate in one, two, and three spatial dimensions, optimized for use with GNU and Intel…
picFoam is a fully kinetic electrostatic Particle-in-Cell(PIC) solver, including Monte Carlo Collisions(MCC), for non-equilibrium plasma research in the open-source framework of OpenFOAM. The solver's modular design, based on the same…
Earth system models (ESMs) are vital for understanding past, present, and future climate, but they suffer from legacy technical infrastructure. ESMs are primarily implemented in Fortran, a language that poses a high barrier of entry for…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
Designing a scientific software stack to meet the needs of the next-generation of mesh-based simulation demands, not only scalable and efficient mesh and data management on a wide range of platforms, but also an abstraction layer that makes…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
Solving partial differential equations with the finite element method leads to large linear systems of equations that must be solved. When these systems have a natural block structure due to multiple field variables, using iterative solvers…
We introduce PyMGal, a Python package for generating optical mock observations of galaxies from hydrodynamical simulations. PyMGal reads the properties of stellar particles from these simulations and generates spectral energy distributions…
A major trend in academia and data science is the rapid adoption of Bayesian statistics for data analysis and modeling, leading to the development of probabilistic programming languages (PPL). A PPL provides a framework that allows users to…
In recent years, significant advances have been made in exoplanet and brown dwarf observations. By using state-of-the-art models, astronomers can determine properties of their atmospheres, such as temperatures, the presence of clouds, or…
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.…
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…
modAL is a modular active learning framework for Python, aimed to make active learning research and practice simpler. Its distinguishing features are (i) clear and modular object oriented design (ii) full compatibility with scikit-learn…
In this article, we document version 0.1 of the PanScales code for parton shower simulations. With the help of a few examples, we discuss basic usage of the code, including tests of logarithmic accuracy of parton showers. We expose some of…
This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…
This paper presents a framework that enables a systematic and rational choice of NMPC design components such as control updating period, down-sampling period for prediction, control parameterization, prediction horizon's length, the maximum…
pPython seeks to provide a parallel capability that provides good speed-up without sacrificing the ease of programming in Python by implementing partitioned global array semantics (PGAS) on top of a simple file-based messaging library…
With the increased attention to memristive-based in-memory analog computing (IMAC) architectures as an alternative for energy-hungry computer systems for data-intensive applications, a tool that enables exploring their device- and…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
We bring a totally new concept for plasma simulation, other than the conventional two ways: Fluid/Kinetic Continuum (FKC) method and Particle-in-Cell (PIC) method. This method is based on Pure Monte Carlo (PMC), but far beyond traditional…