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PySDM is an open-source Python package for simulating the dynamics of particles undergoing condensational and collisional growth, interacting with a fluid flow and subject to chemical composition changes. It is intended to serve as a…
We present a convenient, all-in-one framework for the scientific analysis of fully reduced, (integral-field) spectroscopic data. The GIST pipeline (Galaxy IFU Spectroscopy Tool) is entirely written in Python3 and conducts all steps from the…
Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online…
Any cutting-edge scientific research project requires a myriad of computational tools for data generation, management, analysis and visualization. Python is a flexible and extensible scientific programming platform that offered the perfect…
PyECLOUD is a newly developed code for the simulation of the electron cloud (EC) build-up in particle accelerators. Almost entirely written in Python, it is mostly based on the physical models already used in the ECLOUD code but, thanks to…
We present a new C++ code for collisional N-body simulations of star clusters. The code uses the Hermite fourth-order scheme with block time steps, for advancing the particles in time, while the forces and neighboring particles are computed…
In order to separate a mixture of hydrogen ($H_2$) and carbon dioxide ($CO_2$) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics…
We describe a modified version of the NBODY6 code for simulating star clusters which greatly improves computational efficiency while sacrificing little in the way of accuracy. The distant force calculator is replaced by a GPU-enabled…
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…
We have developed PyTIE (Python Topological Indices Expressions) which is defined as the collections of Python packages such as PyTIE D, PyTIE DS, PyTIE SMS DE, and PyTIE SMS DSE, which are open-source software packages and cross-platform…
Observations of diffuse clouds showed that they contain a number of simple hydrocarbons (e.g. CH, C$_2$H, (l- and c-)C$_3$H$_2$, and C$_4$H) in abundances that may be difficult to understand on the basis of conventional gas-phase chemical…
We present COMPASS, a novel simulation-based inference framework that combines score-based diffusion models with transformer architectures to jointly perform parameter estimation and Bayesian model comparison across competing Galactic…
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…
Python demonstrates lower performance in comparison to traditional high performance computing (HPC) languages such as C, C++, and Fortran. This performance gap is largely due to Python's interpreted nature and the Global Interpreter Lock…
Direct Numerical Simulations (DNS) of the Navier Stokes equations is an invaluable research tool in fluid dynamics. Still, there are few publicly available research codes and, due to the heavy number crunching implied, available codes are…
We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…
We present PyFCG, an open source software library that ports Fluid Construction Grammar (FCG) to the Python programming language. PyFCG enables its users to seamlessly integrate FCG functionality into Python programs, and to use FCG in…
Python is a popular programming language known for its ease of learning and extensive libraries. However, concerns about performance and energy consumption have led to the development of compilers to enhance Python code efficiency. Despite…
We present PrestaLine: Gorynych, a comprehensive numerical tool designed to model the dynamical, chemical, and spectral evolution of collapsing molecular cores from the prestellar phase to protostellar accretion. The code integrates three…
We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation and non-equilibrium versus equilibrium metal cooling…