PAN Blend Project
Summary
powder
powder diffraction

This metapackage will install all powder diffraction softwares.

Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for PAN Blend to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the PAN Blend mailing list

Links to other tasks

PAN Blend powder packages

Official Debian packages with high relevance

fityk
general-purpose nonlinear curve fitting and data analysis
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trixie1.3.2-3amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x
sid1.3.2-3amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x
jessie1.2.1-0.1amd64,armel,armhf,i386
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buster1.3.1-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package fityk:
fieldchemistry, physics
interfacex11
roleprogram
sciencecalculation, modelling, plotting
scopeutility
uitoolkitncurses, wxwidgets
x11application
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Fityk is a flexible and portable program for nonlinear fitting of analytical functions (especially peak-shaped) to data (usually experimental data). In other words, for nonlinear peak separation and analysis.

It was developed for analyzing diffraction patterns, but can be also used in other fields, since concepts and operations specific for crystallography are separated from the rest of the program.

Fityk offers various nonlinear fitting methods, subtracting background, calibrating data, easy placement of peaks and changing peak parameters, automation of common tasks with scripts, and much more. The main advantage of the program is flexibility - parameters of peaks can be arbitrarily bound to each other, eg. the width of a peak can be an independent variable, can be the same as the width of another peak or can be given by a complicated - common to all peaks - formula.

libjs-sphinxdoc is necessary for the Javascript stuff in the documentation.

Please cite: M. Wojdyr: Fityk: a general-purpose peak fitting program. (eprint) J. Appl. Cryst. 43(5):1126-1128 (2010)
libxy-bin
xylib - utilities
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bookworm1.6-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
trixie1.6-3amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x
jessie1.3-1amd64,armel,armhf,i386
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xylib is a C++ library for reading files that contain x-y data from powder diffraction, spectroscopy and other experimental methods.

This package contains a small program xyconv that converts files supported by the xylib library to TSV (tab-separated values).

objcryst-fox
Free Objects for Xtallography
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bullseye1.9.6.0-2.2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
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FOX is a program for the ab initio structure determination from powder diffraction (neutrons, X-Ray). The crystal structure can be described as any combination of atoms, molecules or polyhedra, without a priori information about the connectivity of these 'building block'. Fox can make multi-pattern global optimizations, and automatically correct special positions.

FOX could also be used for educational purposes, to display Crystal Structures in 3D with the associated powder diffraction pattern.

Screenshots of package objcryst-fox
pyfai
Fast Azimuthal Integration scripts
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buster0.17.0+dfsg1-3all
buster-backports0.19.0+dfsg1-3~bpo10+1all
bullseye0.20.0+dfsg1-3all
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PyFAI is a Python library for azimuthal integration; it allows the conversion of diffraction images taken with 2D detectors like CCD cameras into X-Ray powder patterns that can be used by other software like Rietveld refinement tools (i.e. FullProf), phase analysis or texture analysis.

As PyFAI is a library, its main goal is to be integrated in other tools like PyMca, LiMa or EDNA. To perform online data analysis, the precise description of the experimental setup has to be known. This is the reason why PyFAI includes geometry optimization code working on "powder rings" of reference samples. Alternatively, PyFAI can also import geometries fitted with other tools like Fit2D.

PyFAI has been designed to work with any kind of detector with any geometry (transmission, reflection, off-axis, ...). It uses the Python library FabIO to read most images taken by diffractometer.

spd
Synchrotron image corrections and azimuthal integration
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SPD stands for SPatial Distortion. Written in C language, this command-line driven program deals with images coming from X-ray diffusion/diffraction experiments. It does subsequently:

 *intensity corrections (dark current, flat field correction, ...),
 *geometry corrections using spline files or a pair of distortion arrays,
 *azimuthal integration in 2D or 1D after maskin defective pixels.
SPD was originally written by Jorg Klora for ESRF and was re-written by Peter

Boesecke. Maintenance and packaging of the program are provided by Rainer Wilcke and Jerome Kieffer from software group at ESRF.

Screenshots of package spd

No known packages available

fullprof
?
License: ?
Debian package not available
jpowder
Lightweight powder diffraction data visualizer
License: GPL3+
Debian package not available
pygsas
crystallography multi purpose python library
License: DSFG Copyright 2010, UChicago Argonne, LLC, Operator of Argonne National Laboratory All rights reserved. . GSAS-II may be used by anyone on a royalty-free basis. Use and redistribution, with or without modification, are permitted provided that the following conditions are met: . * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Software changes, modifications, or derivative works should be noted with comments and the author and organization's name. * Distribution of changed, modified or derivative works based on GSAS-II grants the GSAS-II copyright holder unrestricted permission to include any, or all, new and changed code in future GSAS-II releases. * Redistributions that include binary forms must include all relevant source code and reproduce the above copyright notice, this list of conditions and the following disclaimers in the documentation and/or other materials provided with the distribution. * Neither the names of UChicago Argonne, LLC or the Department of Energy nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. * The software and the end-user documentation included with the redistribution, if any, must include the following acknowledgment: "This product includes software produced by UChicago Argonne, LLC under Contract No. DE-AC02-06CH11357 with the Department of Energy."
Debian package not available

GSAS-II is an open source Python project that addresses all types of crystallographic studies, from simple materials through macromolecules, using both powder and single-crystal diffraction and with both x-ray and neutron probes. Measurements can be constant wavelength (or in the future, neutron TOF.) At present, code is being developed for all the various steps in diffraction analysis, such as data reduction, peak analysis, indexing, structure solution and structure refinement.

At present GSAS-II can be used for processing of area detector data, peak fitting, auto-indexing, structure solution, Pawley and Rietveld fitting. Many of the nice features of GSAS are present and some things work much better than in GSAS, but other features are yet to come. At this point only x-rays and constant wavelength neutrons are implemented (no TOF). The GUI is self-documenting with help pages for every GUI page. The code is changing on a regular basis, so expect things to break from time to time and you should 'Update' frequently to stay abrest of new features as they are added.

pyxrd
matrix algorithm for X-ray diffraction patterns
License: BSD-2
Debian package not available

PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures. It's goals are to:

  • provide an easy user-interface for end-users
  • provide basic tools for displaying and manipulating XRD patterns
  • produce high-quality (publication-grade) figures
  • make modelling of XRD patterns for mixed-layer clay minerals 'easy'
  • be free and open-source (open box instead of closed box model)

PyXRD was written with the multi-specimen full-profile fitting method in mind. A direct result is the ability to 'share' parameters among similar phases. This allows for instance to have an air-dry and a glycolated illite-smectite share their coherent scattering domain size, but still have different basal spacings and interlayer compositions for the smectite component.

Other features are (incomplete list):

  • Import/export several common XRD formats (.RD, .RAW, .CPI, ASCII)
  • simple background subtraction/addition (linear or custom patterns)
  • smoothing patterns and adding noise to patterns
  • peak finding and annotating (markers)
  • custom line colors, line widths, pattern positions, ...
  • goniometer settings (wavelengths, geometry settings, ...)
  • specimen settings (sample length, absorption, ...)
  • automatic parameter refinement using several algorithms, e.g.:
    • L BFGS B
    • Brute Force
    • Covariation Matrix Adapation Evolutionary Strategy (CMA-ES; using DEAP)
    • Multiple Particle Swarm Optimization (MPSO; using DEAP)
  • scripting support
xrdua
X-ray Powder Diffraction
License: GPL3+
Debian package not available
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