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In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
This paper describes the algorithms, features and implementation of PyDEC, a Python library for computations related to the discretization of exterior calculus. PyDEC facilitates inquiry into both physical problems on manifolds as well as…
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…
A key challenge in evolutionary biology is to develop robust computational tools that can accurately analyze shape variations across diverse anatomical structures. The Dirichlet Normal Energy (DNE) is a shape complexity metric that…
Temporal information extraction (TIE) has attracted a great deal of interest over the last two decades, leading to the development of a significant number of datasets. Despite its benefits, having access to a large volume of corpora makes…
PESummary is a Python software package for processing and visualising data from any parameter estimation code. The easy to use Python executable scripts and extensive online documentation has resulted in PESummary becoming a key component…
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…
The ultimate goal of the observation of nonthermal emission from astrophysical sources is to understand the underlying particle acceleration and evolution processes, and few tools are publicly available to infer the particle distribution…
Three-dimensional topology optimization (TO) is a powerful technique in engineering design, but readily usable, open-source implementations remain limited within the popular Python scientific environment. This paper introduces PyTopo3D, a…
ConIII (pronounced CON-ee) is an open-source Python project providing a simple interface to solving the pairwise and higher order Ising model and a base for extension to other maximum entropy models. We describe the maximum entropy problem…
Python data science libraries such as Pandas and NumPy have recently gained immense popularity. Although these libraries are feature-rich and easy to use, their scalability limitations require more robust computational resources. In this…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
Analytic continuation of numerical data obtained in imaginary time or frequency has become an essential part of many branches of quantum computational physics. It is, however, an ill-conditioned procedure and thus a hard numerical problem.…
Partial differential equations describing the dynamics of physical systems rarely have closed-form solutions. Fourier spectral methods, which use Fast Fourier Transforms (FFTs) to approximate solutions, are a common approach to solving…
We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…
PypeIt is a Python package for semi-automated reduction of astronomical, spectroscopic data. Its algorithms build on decades-long development of previous data reduction pipelines by the developers (Bernstein, Burles, & Prochaska, 2015;…
There is an ongoing need for scalable tools to aid researchers in both retrospective and prospective standardization of discrete entity types -- such as disease names, cell types or chemicals -- that are used in metadata associated with…
Background: Compilers tend to produce cryptic and uninformative error messages, leaving programmers confused and requiring them to spend precious time to resolve the underlying error. To find help, programmers often take to online…