PAN Blend xas packages

IFEFFIT is an interactive program for XAFS analysis. It combines the high-quality analysis algorithms of AUTOBK and FEFFIT with graphical display of XAFS data and general data manipulation.

IFEFFIT comes as a command-line program, but the underlying functionality is available as a programming library. The IFEFFIT library can be used from C, Fortran, Tcl, and Perl.

PyMca is set of applications and Python libraries for analysis of X-ray fluorescence spectra.

The applications included in this package are:

• edfviewer - Display and inspection of data files in ESRF Data Format
• elementsinfo - Displays element specific X-ray data
• mca2edf - Converts files from SPEC MCA format to EDF
• peakidentifier - Displays X-ray fluorescence peaks in a given energy range
• pymcabatch - Batch fitting of spectra
• pymcapostbatch - Post-processing of batch fitting results
• pymca - Interactive data-analysis
• pymcaroitool - Region-of-interest (ROI) imaging tool

The PyMca toolkit can read data files in SPEC, ESRF data file (EDF), OMNIC, HDF5, AIFIRA and SupaVisio formats.

This are the scripts of the package.

Larch is a library and set of applications for processing and analyzing X-ray absorption and fluorescence spectroscopy data and X-ray fluorescence and diffraction image data from synchrotron beamlines.

Larch is especially focussed on X-ray absorption fine-structure spectroscopy (XAFS) including X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine-structure spectroscopy (EXAFS). It also supports visualization and analysis tools for X-ray fluorescence (XRF) spectra and XRF and X-ray diffraction (XRD) images as collected at scanning X-ray microprobe beamlines.

This package installs the larch module and scripts for Python 3.

• GSE MapViewer for GSECARS X-ray microprobe data.
• Larch CLI and Gtk GUI.
• XAS Viewer for XAFS Processing and Analysis.
• XRF Display to display and analyze XRF Spectra.

The Larch CLI is available as larch_cli in Debian.

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).

Features include:

• Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses
• Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves)
• Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE)
• Car-Parrinello and Born-Oppenheimer Molecular Dynamics
• Structural Optimization including transition states and minimum energy paths
• Spin-orbit coupling and noncollinear magnetism
• Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts
• Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations

ATHENA is an interactive graphical utility for processing EXAFS data. It handles most of the common data handling chores of interest, including deglitching, aligning, merging, background removal, and Fourier transforms.

ARTEMIS is an interactive graphical utility for fitting EXAFS data using theoretical standards from FEFF and sophisticated data modelling along with flexible data visualization and statistical analysis.

HEPHAESTUS is a souped up periodic table for the x-ray absorption spectroscopist. It provides a number of utilities involving tables of absorption coefficients and other chemical data.

Visualization of contextual data (energy and polarization of the line, resolution, sample and spectrometer positions) Processing of CCD images to extract RIXS spectra: application of thresholds, extraction of the curvature (by Gaussian fit) necessary to sum the CCD lines after linear interpolation. Visualization of the RIXS spectra and construction of RIXS maps in two representations: Emission Energy and Energy Loss.