相关论文: CMISTARK: Python package for the Stark-effect calc…

The use of the spectral subtraction technique allows measurements of chromospheric activity in late-type stars across several activity indicators, such as H$\alpha$ and the other Balmer lines in the visible, He I D3 and Na I D1, D2, Ca II H…

Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent tight-binding DFT. A long-range correction is…

This paper presents catsim, the first package written in the Python language specialized in computerized adaptive tests and the logistical models of Item Response Theory. catsim provides functions for generating item and examinee…

Precise measurements of the Cosmic Microwave Background (CMB) anisotropy have been one of the foremost concerns in modern cosmology as it provides valuable information on the cosmology of the universe. However, an accurate estimation of the…

The acceleration of material property calculations while maintaining ab initio accuracy (1 meV/atom) is one of the major challenges in computational physics. In this paper, we introduce a Python package enhancing the computation of (finite…

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…

pynucastro is a python library that provides visualization and analyze techniques to classify, construct, and evaluate nuclear reaction rates and networks. It provides tools that allow users to determine the importance of each rate in the…

We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock (HF) trial wave functions, restricted or unrestricted. The…

We present a new tool for colour-magnitude diagram (CMD) studies, $Powerful~CMD$. This tool is built on the basis of the advanced stellar population synthesis (ASPS) model, in which single stars, binary stars, rotating stars, and star…

We test the hemispherical power asymmetry of the WMAP 7-year low-resolution temperature and polarization maps. We consider two natural estimators for such an asymmetry and exploit our implementation of an optimal angular power spectrum…

Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…

ThermoLIB is Python/Cython library designed to be used as a post-processing tool for constructing free energy surfaces from the output of molecular simulations, transforming them between different collective variables (CVs) and extracting…

An open source symbolic tool for vector fields analysis 'SymFields' is developed in Python. The SymFields module is constructed upon Python symbolic module sympy, which could only conduct scaler field analysis. With SymFields module, you…

ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…

Dealing with biased data samples is a common task across many statistical fields. In survey sampling, bias often occurs due to unrepresentative samples. In causal studies with observational data, the treated versus untreated group…

We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…

CMasher is a Python package that provides a curated collection of scientific colormaps, showcased in the online documentation (https://cmasher.readthedocs.io). The colormaps in CMasher are all designed to be perceptually uniform sequential…

Deep Frequency Modulation Interferometry (DFMI) is an emerging laser interferometry technique for high-precision metrology, offering picometer-level displacement measurements and the potential for absolute length determination with…

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…