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[ascl:2110.016] pyro: Deep universal probabilistic programming with Python and PyTorch

Pyro is a flexible, scalable deep probabilistic programming library built on PyTorch. It can represent any computable probability distribution and scales to large data sets with little overhead compared to hand-written code. The library is implemented with a small core of powerful, composable abstractions. Its high-level abstractions express generative and inference models, but also allows experts to customize inference.

[ascl:1507.018] pyro: Python-based tutorial for computational methods for hydrodynamics

pyro is a simple python-based tutorial on computational methods for hydrodynamics. It includes 2-d solvers for advection, compressible, incompressible, and low Mach number hydrodynamics, diffusion, and multigrid. It is written with ease of understanding in mind. An extensive set of notes that is part of the Open Astrophysics Bookshelf project provides details of the algorithms.

[ascl:2107.012] PyROA: Modeling quasar light curves

PyROA models quasar light curves where the variability is described using a running optimal average (ROA), and parameters are sampled using Markov Chain Monte Carlo (MCMC) techniques using emcee (ascl:1303.002). Using a Bayesian approach, priors can be used on the sampled parameters. Currently it has three main uses: 1.) Determining the time delay between lightcurves at different wavelengths; 2.) Intercalibrating light curves from multiple telescopes, merging them into a single lightcurve; and 3.) Determining the time delay between images of lensed quasars, where the microlensing effects are also modeled. PyROA also includes a noise model, where there is a parameter for each light curve that adds extra variance to the flux measurments, to account for underestimated errors; this can be turned off if required. Example jupyter notebooks that demonstrate each of the three main uses of the code are provided.

[ascl:1904.026] pyRSD: Accurate predictions for the clustering of galaxies in redshift-space in Python

pyRSD computes the theoretical predictions of the redshift-space power spectrum of galaxies. It also includes functionality for fitting data measurements and finding the optimal model parameters, using both MCMC and nonlinear optimization techniques.

[ascl:1207.010] PySALT: SALT science pipeline

The PySALT user package contains the primary reduction and analysis software tools for the SALT telescope. Currently, these tools include basic data reductions for RSS and SALTICAM in both imaging, spectroscopic, and slot modes. Basic analysis software for slot mode data is also provided. These tools are primarily written in python/PyRAF with some additional IRAF code.

[ascl:2008.005] PySAP: Python Sparse data Analysis Package

PySAP (Python Sparse data Analysis Package) provides a common API for astronomical and neuroimaging datasets and access to iSAP's (ascl:1303.029) Sparse2D executables with both wrappers and bindings. It also offers a graphical user interface for exploring the provided functions and access to application specific plugins.

[ascl:1908.024] PYSAT: Python Satellite Data Analysis Toolkit

The Python Satellite Data Analysis Toolkit (pysat) provides a simple and flexible interface for downloading, loading, cleaning, managing, processing, and analyzing space science data. The toolkit supports in situ satellite observations and many different types of ground- and space-based measurements. Its analysis routines are independent of instrument and data source.

[ascl:1805.026] PySE: Python Source Extractor for radio astronomical images

PySE finds and measures sources in radio telescope images. It is run with several options, such as the detection threshold (a multiple of the local noise), grid size, and the forced clean beam fit, followed by a list of input image files in standard FITS or CASA format. From these, PySe provides a list of found sources; information such as the calculated background image, source list in different formats (e.g. text, region files importable in DS9), and other data may be saved. PySe can be integrated into a pipeline; it was originally written as part of the LOFAR Transient Detection Pipeline (TraP, ascl:1412.011).

[ascl:2106.006] Pyshellspec: Binary systems with circumstellar matter

Pyshellspec models binary systems with circumstellar matter (e.g. accretion disk, jet, shell), computes the interferometric observables |V2|, arg T3, |T3|, |dV|, and arg dV, and performs comparisons of light curves, spectro-interferometry, spectra, and SED with observations, and both global and local optimization of system parameters. The code solves the inverse problem of finding the stellar and orbital parameters of the stars and circumstellar medium. Pyshellspec is based on the long-characteristic LTE radiation transfer code Shellspec (ascl:1108.017).

[ascl:2204.016] pySIDES: Simulated Infrared Dusty Extragalactic Sky in Python

pySIDES generates mock catalogs of galaxies in the (sub-)millimeter domain and associates spectral cubes (e.g., for intensity mapping experiments). It produces both continuum and CO, [CII], and [CI] line emissions. pySIDES is the Python version of the Simulated Infrared Dusty Extragalactic Sky (SIDES).

[ascl:1704.007] PySM: Python Sky Model

PySM generates full-sky simulations of Galactic foregrounds in intensity and polarization relevant for CMB experiments. The components simulated are thermal dust, synchrotron, AME, free-free, and CMB at a given Nside, with an option to integrate over a top hat bandpass, to add white instrument noise, and to smooth with a given beam. PySM is based on the large-scale Galactic part of Planck Sky Model code and uses some of its inputs.

[ascl:2210.017] PySME: Spectroscopy Made Easy reimplemented with Python

PySME is a partial reimplementation of Spectroscopy Made Easy (SME, ascl:1202.013), which fits an observed spectrum of a star with a model spectrum. The IDL routines of SME used to call a dynamically linked library of compiled C++ and Fortran programs have been rewritten in Python. In addition, an object oriented paradigm and continuous integration practices, including build automation, self-testing, and frequent builds, have been added.

[ascl:2003.012] PYSOLATOR: Remove orbital modulation from a binary pulsar and/or its companion

PYSOLATOR removes the orbital modulation from a binary pulsar and/or its companion. In essence, it subtracts the predicted Roemer delay for the given orbit and then resamples the time series so as to make the signal appear as if it were emitted from the barycenter of the binary system, making the search for pulses easier and faster.

[ascl:1503.008] pYSOVAR: Lightcurves analysis

The pYSOVAR code calculates properties for a stack of lightcurves, including simple descriptive statistics (mean, max, min, ...), timing (e.g. Lomb-Scargle periodograms), variability indixes (e.g. Stetson), and color properties (e.g. slope in the color-magnitude diagram). The code is written in python and is closely integrated with astropy tables. Initially, pYSOVAR was written specifically for the analysis of two clusters in the YSOVAR project, using the (not publicly released) YSOVAR database as an input. Additional functionality has been added and the code has become more general; it is now useful for other clusters in the YSOVAR dataset or for other projects that have similar data (lightcurves in one or more bands with a few hundred points for a few thousand objects), though may not work out-of-the-box for different datasets.

[ascl:1411.002] pysovo: A library for implementing alerts triggered by VOEvents

pysovo contains basic tools to work with VOEvents. Though written for specific needs, others interested in VOEvents may find it useful to examine.

[ascl:1109.001] PySpecKit: Python Spectroscopic Toolkit

PySpecKit is a Python spectroscopic analysis and reduction toolkit meant to be generally applicable to optical, infrared, and radio spectra. It is capable of reading FITS-standard and many non-standard file types including CLASS spectra. It contains procedures for line fitting including gaussian and voigt profile fitters, and baseline-subtraction routines. It is capable of more advanced line fitting using arbitrary model grids. Fitting can be done both in batch mode and interactively. PySpecKit also produces publication-quality plots with TeX axis labels and annotations. It is designed to be extensible, allowing user-written reader, writer, and fitting routines to be "plugged in." It is actively under development and currently in the 'alpha' phase, with plans for a beta release.

[ascl:2009.014] pySpectrum: Power spectrum and bispectrum calculator

pySpectrum calculates the power spectrum and bispectrum for galaxies, halos, and dark matter.

[ascl:2405.005] pySPEDAS: Python-based Space Physics Environment Data Analysis Software

pySPEDAS (Python-based Space Physics Environment Data Analysis Software) supports multi-mission, multi-instrument retrieval, analysis, and visualization of heliophysics time series data. A Python implementation of SPEDAS (ascl:2405.001), it supports most of the capabilities of SPEDAS; it can load heliophysics data sets from more than 30 space-based and ground-based missions, coordinate transforms, interpolation routines, and unit conversions, and provide interactive access to numerous data sets. pySPEDAS also creates multi-mission, multi-instrument figures, includes field and wave analysis tools, and performs magnetic field modeling, among other functions.

[ascl:2404.019] PySSED: Python Stellar Spectral Energy Distributions

PySSED (Python Stellar Spectral Energy Distributions) downloads and extracts data on multi-wavelength catalogs of astronomical objects and regions of interest and automatically proceses photometry into one or more stellar SEDs. It then fits those SEDs with stellar parameters. PySSED can be run directly from the command line or as a module within a Python environment. The package offers a wide variety plots, including Hertzsprung–Russell diagrams of analyzed objects, angular separation between sources in specific catalogs, and two-dimensional offset between cross-matches.

[ascl:2206.004] pystortion: Distortion measurement support

pystortion provides support for distortion measurements in astronomical imagers. It includes classes to support fitting of bivariate polynomials of arbitrary degree and helper functions for crossmatching catalogs. The crossmatching uses an iterative approach in which a two-dimensional distortion model is fit at every iteration and used to continuously refine the position of extracted sources.

[ascl:2111.017] pySYD: Measuring global asteroseismic parameters

pySYD detects solar-like oscillations and measures global asteroseismic parameters. The code is a python-based implementation of the IDL-based SYD pipeline by Huber et al. (2009), which was extensively used to measure asteroseismic parameters for Kepler stars, and adapts the well-tested methodology from SYD and also improves these existing analyses. It also provides additional capabilities, including an automated best-fit background model selection, parallel processing, the ability to samples for further analyses, and an accessible and command-line friendly interface. PySYD provides best-fit values and uncertainties for the granulation background, frequency of maximum power, large frequency separation, and mean oscillation amplitudes.

[submitted] pysymlog - Symmetric (signed) logarithm scale for your python plots

This package provides some utilities for binning, normalizing colors, wrangling tick marks, and more, in symmetric logarithm space. That is, for numbers spanning positive and negative values, working in log scale with a transition through zero, down to some threshold. This can be quite useful for representing data that span many scales like standard log-space, but that include values of zero (that might be returned by physical measurement) or even negative values (for example offsets from some reference, or things like temperatures). This package provides convenient functions for creating 1D and 2D histograms and symmetric log bins, generating logspace-like arrays through zero and managing matplotlib major and minor ticks in symlog space, as well as bringing symmetric log scaling functionality to plotly.

[ascl:1303.023] pysynphot: Synthetic photometry software package

pysynphot is a synthetic photometry software package suitable for either library or interactive use. Intended as a modern-language successor to the IRAF/STSDAS synphot package, it provides improved algorithms that address known shortcomings in synphot, and its object-oriented design is more easily extensible than synphot's task-oriented approach. It runs under PyRAF (ascl:1207.011), and a backwards compatibility mode is provided that recognizes all spectral and throughput tables, obsmodes, and spectral expressions used by synphot, to facilitate the transition for legacy code.

[ascl:2212.014] pyTANSPEC: Python tool for extracting 1D TANSPEC spectra from 2D images

pyTANSPEC extracts XD-mode spectra automatically from data collected by the TIFR-ARIES Near Infrared Spectrometer (TANSPEC) on India's ground-based 3.6-m Devasthal Optical Telescope at Nainital, India. The TANSPEC offers three modes of observations, imaging with various filters, spectroscopy in the low-resolution prism mode with derived R~ 100-400 and the high-resolution cross-dispersed mode (XD-mode) with derived median R~ 2750 for a slit of width 0.5 arcsec. In the XD-mode, ten cross-dispersed orders are packed in the 2048 x 2048 pixels detector to cover the full wavelength regime. The XD-mode is most utilized; pyTANSPEC provides a dedicated pipeline for consistent data reduction for all orders and to reduces data reduction time. The code requires nominal human intervention only for the quality assurance of the reduced data. Two customized configuration files are used to guide the data reduction. The pipeline creates a log file for all the fits files in a given data directory from its header, identifies correct frames (science, continuum and calibration lamps) based on the user input, and offers an option to the user for eyeballing and accepting/removing of the frames, does the cleaning of raw science frames and yields final wavelength calibrated spectra of all orders simultaneously.

[submitted] Python “sgp4” module that offers official SGP4 C++ library

The “sgp4” module is a Python wrapper around the C++ version of the standard SGP4 algorithm for propagating Earth satellite positions from the element sets published by organizations like SpaceTrak and Celestrak. The code is the most recent version, including all of the corrections and bug fixes described in the paper _Revisiting Spacetrack Report #3_ (AIAA 2006-6753) by Vallado, Crawford, Hujsak, and Kelso. The test suite verifies that the Python wrapper returns exactly the coordinates specified in the C++ test cases.

[ascl:1612.001] Python-CPL: Python interface for the ESO Common Pipeline Library

Python-CPL is a framework to configure and execute pipeline recipes written with the Common Pipeline Library (CPL) (ascl:1402.010) with Python2 or Python3. The input, calibration and output data can be specified as FITS files or as astropy.io.fits objects in memory. The package is used to implement the MUSE pipeline in the AstroWISE data management system.

[ascl:1501.003] python-qucs: Python package for automating QUCS simulations

Characterization of the frequency response of coherent radiometric receivers is a key element in estimating the flux of astrophysical emissions, since the measured signal depends on the convolution of the source spectral emission with the instrument band shape. Python-qucs automates the process of preparing input data, running simulations and exporting results of QUCS (Quasi Universal Circuit Simulator) simulations.

[ascl:1501.010] PythonPhot: Simple DAOPHOT-type photometry in Python

PythonPhot is a simple Python translation of DAOPHOT-type (ascl:1104.011) photometry procedures from the IDL AstroLib (Landsman 1993), including aperture and PSF-fitting algorithms, with a few modest additions to increase functionality and ease of use. These codes allow fast, easy, and reliable photometric measurements and are currently used in the Pan-STARRS supernova pipeline and the HST CLASH/CANDELS supernova analysis.

[ascl:2105.015] PyTorchDIA: Difference Image Analysis tool

PyTorchDIA is a Difference Image Analysis tool. It is built around the PyTorch machine learning framework and uses automatic differentiation and (optional) GPU support to perform fast optimizations of image models. The code offers quick results and is scalable and flexible.

[ascl:1505.024] PyTransit: Transit light curve modeling

PyTransit implements optimized versions of the Giménez and Mandel & Agol transit models for exoplanet transit light-curves. The two models are implemented natively in Fortran with OpenMP parallelization, and are accessed by an object-oriented python interface. PyTransit facilitates the analysis of photometric time series of exoplanet transits consisting of hundreds of thousands of data points, and of multipassband transit light curves from spectrophotometric observations. It offers efficient model evaluation for multicolour observations and transmission spectroscopy, built-in supersampling to account for extended exposure times, and routines to calculate the projected planet-to-star distance for circular and eccentric orbits, transit durations, and more.

[ascl:1710.010] PyTransport: Calculate inflationary correlation functions

PyTransport calculates the 2-point and 3-point function of inflationary perturbations produced during multi-field inflation. The core of PyTransport is C++ code which is automatically edited and compiled into a Python module once an inflationary potential is specified. This module can then be called to solve the background inflationary cosmology as well as the evolution of correlations of inflationary perturbations. PyTransport includes two additional modules written in Python, one to perform the editing and compilation, and one containing a suite of functions for common tasks such as looping over the core module to construct spectra and bispectra.

[ascl:1810.009] PyUltraLight: Pseudo-spectral Python code to compute ultralight dark matter dynamics

PyUltraLight computes non-relativistic ultralight dark matter dynamics in a static spacetime background. It uses pseudo-spectral methods to compute the evolution of a complex scalar field governed by the Schrödinger-Poisson system of coupled differential equations. Computations are performed on a fixed-grid with periodic boundary conditions, allowing for a decomposition of the field in momentum space by way of the discrete Fourier transform. The field is then evolved through a symmetrized split-step Fourier algorithm, in which nonlinear operators are applied in real space, while spatial derivatives are computed in Fourier space. Fourier transforms within PyUltraLight are handled using the pyFFTW pythonic wrapper around FFTW (ascl:1201.015).

[ascl:2101.016] pyUPMASK: Unsupervised clustering method for stellar clusters

pyUPMASK is an unsupervised clustering method for stellar clusters that builds upon the original UPMASK (ascl:1504.001) package. Its general approach makes it applicable to analyses that deal with binary classes of any kind, as long as the fundamental hypotheses are met. The core of the algorithm follows the method developed in UPMASK but introducing several key enhancements that make it not only more general, they also improve its performance.

[ascl:1907.003] pyuvdata: Pythonic interface to interferometric data sets

pyuvdata defines a pythonic interface to interferometric data sets; it supports the development of and interchange of data between calibration and foreground subtraction pipelines. It can read and write MIRIAD (ascl:1106.007), uvfits, and uvh5 files and reads CASA (ascl:1107.013) measurement sets and FHD (ascl:2205.014) visibility save files. Particular focus has been paid to supporting drift and phased array modes.

[ascl:1402.004] PyVO: Python access to the Virtual Observatory

PyVO provides access to remote data and services of the Virtual observatory (VO) using Python. It allows archive searches for data of a particular type or related to a particular topic and query submissions to obtain data to a particular archive to download selected data products. PyVO supports querying the VAO registry; simple data access services (DAL) to access images (SIA), source catalog records (Cone Search), spectra (SSA), and spectral line emission/absorption data (SLAP); and object name resolution (for converting names of objects in the sky into positions). PyVO requires both AstroPy (ascl:1304.002) and NumPy.

[ascl:2004.005] PyWD2015: Wilson-Devinney code GUI

PyWD2015 provides a modern graphical user interface (GUI) for the 2015 version of the Wilson-Devinney (WD) code (ascl:2004.004). The GUI is written in Python 2.7 and uses the Qt4 interface framework. At its core, PyWD2015 generates lcin and dcin files from user inputs and sends them to WD, then reads and visualizes the output in a user-friendly way. It also includes tools that make the technical aspects of the modeling process significantly easier.

[ascl:1402.034] PyWiFeS: Wide Field Spectrograph data reduction pipeline

PyWiFeS is a Python-based data reduction pipeline for the Wide Field Spectrograph (WiFeS). Its core data processing routines are built on standard scientific Python packages commonly used in astronomical applications. It includes an implementation of a global optical model of the spectrograph which provides wavelengths solutions accurate to ˜0.05 Å (RMS) across the entire detector. Through scripting, PyWiFeS can enable batch processing of large quantities of data.

[ascl:2205.023] PyWPF: Waterfall Principal Component Analysis (PCA) Folding

PyWPF (Waterfall Principal Component Analysis Folding) finds periodicity in one-dimensional timestream data sets; it is particularly designed for very high noise situations where traditional methods may fail. Given a timestream, with each point being the arrival times of a source, the software computes the estimated period. The core function of the package requires several initial parameters to run, and using the best known period of the source (T_init) is recommended.

[ascl:2009.011] PyWST: WST and RWST for astrophysics

PyWST performs statistical analyses of two-dimensional data with the Wavelet Scattering Transform (WST) and the Reduced Wavelet Scattering Transform (RWST). The WST/RWST provides convenient sets of coefficients for describing non-Gaussian data in a comprehensive way.

[ascl:2012.019] PyXel: Astronomical X-ray imaging data modeling

PyXel models astronomical X-ray imaging data; it provides a common set of image analysis tools for astronomers working with extended X-ray sources. PyXel can model surface brightness profiles from X-ray satellites using a variety of models and statistics. PyXel can, for example, fit a broken power-law model to a surface brightness profile, and fit a constant to the sky background level in the direction of the merging galaxy cluster.

[ascl:2301.002] Pyxel: Detector and end-to-end instrument simulation

Pyxel hosts and pipelines models (analytical, numerical, statistical) simulating different types of detector effects on images produced by Charge-Coupled Devices (CCD), Monolithic, and Hybrid CMOS imaging sensors. Users can provide one or more input images to Pyxel, set the detector and model parameters, and select which effects to simulate, such as cosmic rays, detector Point Spread Function (PSF), electronic noises, Charge Transfer Inefficiency (CTI), persistence, dark current, and charge diffusion, among others. The output is one or more images including the simulated detector effects combined. The Pyxel framework, written in Python, provides basic image analysis tools, an input image generator, and a parametric mode to perform parametric and sensitivity analysis. It also offers a model calibration mode to find optimal values of its parameters based on a target dataset the model should reproduce.

[ascl:1608.002] pyXSIM: Synthetic X-ray observations generator

pyXSIM simulates X-ray observations from astrophysical sources. X-rays probe the high-energy universe, from hot galaxy clusters to compact objects such as neutron stars and black holes and many interesting sources in between. pyXSIM generates synthetic X-ray observations of these sources from a wide variety of models, whether from grid-based simulation codes such as FLASH (ascl:1010.082), Enzo (ascl:1010.072), and Athena (ascl:1010.014), to particle-based codes such as Gadget (ascl:0003.001) and AREPO (ascl:1909.010), and even from datasets that have been created “by hand”, such as from NumPy arrays. pyXSIM can also manipulate the synthetic observations it produces in various ways and export the simulated X-ray events to other software packages to simulate the end products of specific X-ray observatories. pyXSIM is an implementation of the PHOX (ascl:1112.004) algorithm and was initially the photon_simulator analysis module in yt (ascl:1011.022); it is dependent on yt.

[ascl:2101.014] PyXspec: Python interface to XSPEC spectral-fitting program

PyXspec is an object oriented Python interface to the XSPEC (ascl:9910.005) spectral-fitting program. It provides an alternative to Tcl, the sole scripting language for standard Xspec usage. With PyXspec loaded, a user can run Xspec with Python language scripts or interactively at a Python shell prompt; everything in PyXspec is accessible by importing the package xspec into your Python script. PyXspec can be utilized in a Python script or from the command line of the plain interactive Python interpreter. PyXspec does not implement its own command handler, so it is not intended to be run as the Python equivalent of a traditional interactive XSPEC session (which is really an enhanced interactive Tcl interpreter).

[ascl:1806.003] pyZELDA: Python code for Zernike wavefront sensors

pyZELDA analyzes data from Zernike wavefront sensors dedicated to high-contrast imaging applications. This modular software was originally designed to analyze data from the ZELDA wavefront sensor prototype installed in VLT/SPHERE; simple configuration files allow it to be extended to support several other instruments and testbeds. pyZELDA also includes simple simulation tools to measure the theoretical sensitivity of a sensor and to compare it to other sensors.

[ascl:1905.008] Q3C: A PostgreSQL package for spatial queries and cross-matches of large astronomical catalogs

Q3C (Quad Tree Cube) enables fast cone, ellipse and polygonal searches and cross-matches between large astronomical catalogs inside a PostgreSQL database. The package supports searches even if objects have proper motions.

[ascl:2310.004] q3dfit: PSF decomposition and spectral analysis for JWST-IFU spectroscopy

q3dfit performs PSF decomposition and spectral analysis for high dynamic range JWST IFU observations, allowing the user to create science-ready maps of relevant spectral features. The software takes advantage of the spectral differences between quasars and their host galaxies for maximal-contrast subtraction of the quasar point-spread function (PSF) to reveal and characterize the faint extended emission of the host galaxy. Host galaxy emission is carefully fit with a combination of stellar continuum, emission and absorption of dust and ices, and ionic and molecular emission lines.

[ascl:1908.001] QAC: Quick Array Combinations front end to CASA

QAC (Quick Array Combinations) is a front end to CASA (ascl:1107.013) and calls tools and tasks to help in combining data from a single dish and interferometer. QAC hides some of the complexity of writing CASA scripts and provides a simple interface to array combination tools and tasks in CASA. This project was conceived alongside the TP2VIS (ascl:1904.021) project, where it was used to provide an easier way to call CASA and perform regression tests.

[ascl:1712.014] QATS: Quasiperiodic Automated Transit Search

QATS detects transiting extrasolar planets in time-series photometry. It relaxes the usual assumption of strictly periodic transits by permitting a variable, but bounded, interval between successive transits.

[ascl:1601.015] QDPHOT: Quick & Dirty PHOTometry

QDPHOT is a fast CCD stellar photometry task which quickly produces CCD stellar photometry from two CCD images of a star field. It was designed to be a data mining tool for finding high-quality stellar observations in the data archives of the National Virtual Observatory. QDPHOT typically takes just a few seconds to analyze two Hubble Space Telescope WFPC2 observations of Local Group star clusters. It is also suitable for real-time data-quality analysis of CCD observations; on-the-fly instrumental color-magnitude diagrams can be produced at the telescope console during the few seconds between CCD readouts.

[ascl:1806.006] QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. QE performs ground-state calculations such as self-consistent total energies, forces, stresses and Kohn-Sham orbitals, Car-Parrinello and Born-Oppenheimer molecular dynamics, and quantum transport such as ballistic transport, coherent transport from maximally localized Wannier functions, and Kubo-Greenwood electrical conductivity. It can also determine spectroscopic properties and examine time-dependent density functional perturbations and electronic excitations, and has a wide range of other functions.

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