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The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…
We present a python object-oriented computer program for simulating various aspects of laser cooling physics. Our software is designed to be both easy to use and adaptable, allowing the user to specify the level structure, magnetic field…
The recomputability and reproducibility of results from scientific software requires access to both the source code and all associated input and output data. However, the full collection of these resources often does not accompany the key…
Fermipy is an open-source python framework that facilitates analysis of data collected by the Fermi Large Area Telescope (LAT). Fermipy is built on the Fermi Science Tools, the publicly available software suite provided by NASA for the LAT…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
The Cryogenic Division at Fermilab develops large-scale cryogenic systems for particle accelerators and superconducting magnet test facilities. To support design and diagnostics, a Python-based code was created to calculate pressure drops…
rigidPy is a Python package that provides a set of tools necessary for studying rigidity and mechanical response in spring networks. It also includes suitable modules for generating new realizations of networks with applications in glassy…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
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…
Tools for computing detailed optically thick spectral line profiles out of local thermodynamic equilibrium have always been focused on speed, due to the large computational effort involved. With the Lightweaver framework, we have produced a…
We introduce FDApy, an open-source Python package for the analysis of functional data. The package provides tools for the representation of (multivariate) functional data defined on different dimensional domains and for functional data that…
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…
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…
The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…
Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab…
Fourier and related transforms is a family of algorithms widely employed in diverse areas of computational science, notoriously difficult to scale on high-performance parallel computers with large number of processing elements (cores). This…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…
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…