Related papers: CMISTARK: Python package for the Stark-effect calc…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
The Python package pylimer-tools is a comprehensive toolkit for computational studies of polymer networks, particularly bead-spring networks. The package provides functionality to generate polymer networks using Monte Carlo (MC) procedures…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…
Characterizing the temporal variability of astrophysical sources is key to understanding the underlying physical processes driving their emissions. This work introduces a gammapy_SyLC, a Python package that offers tools to simulate and fit…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
We present nanoCMB, a minimal but accurate calculator for the unlensed CMB temperature and polarisation angular power spectra ($C_\ell^{TT}$, $C_\ell^{EE}$, $C_\ell^{TE}$) of flat $\Lambda$CDM cosmologies. Written in $\sim$1400 lines of…
We announce ChromaStarPy, an integrated general stellar atmospheric modeling and spectrum synthesis code written entirely in python V. 3. ChromaStarPy is a direct port of the ChromaStarServer (CSServ) Java modeling code described in earlier…
HIPSTER (Heavily Ionising Particle Standard Toolkit for Event Recognition) is an open source Python package designed to facilitate the use of TensorFlow in a high energy physics analysis context. The core functionality of the software is…
The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation.…
As hybrid quantum-classical models gain traction in machine learning, there is a growing need for tools that assess their effectiveness beyond raw accuracy. We present QMetric, a Python package offering a suite of interpretable metrics to…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
We introduce SeismoStats, a Python package that enables essential statistical seismology analyses, with a focus on well-established methods. The package provides user-friendly tools to download and manipulate earthquake catalogs, but also…
FCMpy is an open source package in Python for building and analyzing Fuzzy Cognitive Maps. More specifically, the package allows 1) deriving fuzzy causal weights from qualitative data, 2) simulating the system behavior, 3) applying machine…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…