Summary
xas
This metapackage will install all EXAFS and XANES 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:
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Links to other tasks
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PAN Blend xas packages
Official Debian packages with high relevance
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pymca
applications et boite à outils pour l’analyse de fluorescence de rayons X – scripts
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| Versions of package pymca |
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| Release | Version | Architectures |
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| jessie | 4.7.4+dfsg-1 | amd64,armel,armhf,i386 |
| stretch | 5.1.3+dfsg-1 | all |
| buster | 5.4.3+dfsg-1 | all |
| bullseye | 5.6.3+dfsg-1 | all |
| bookworm | 5.8.0+dfsg-2 | all |
| bookworm-backports | 5.8.7+dfsg-2~bpo12+1 | all |
| trixie | 5.9.2+dfsg-2 | all |
| sid | 5.9.2+dfsg-2 | all |
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License: DFSG free
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PyMca est un ensemble d’applications et de bibliothèques de Python pour
l’analyse de spectre de fluorescence des rayons X.
Les applications incluses dans ce paquet sont :
– edfviewer : affichage et inspection de fichiers de données au
format de données ESRF ;
– elementsinfo : affichage de données de rayons X d’élément spécifique ;
– mca2edf : conversion des fichiers MCA SPEC vers EDF ;
– peakidentifier : affichage de pics de fluorescence X dans une gamme
d’énergie donnée ;
– pymcabatch : ajustement par lot de spectre ;
– pymcapostbatch : post-traitement des résultats d’ajustement par lot ;
– pymca : analyse de données interactive ;
– pymcaroitool : outil de zone d’intérêt (ROI) d’imagerie.
La boîte à outils PyMca peut lire les fichiers de données aux formats
SPEC,
ESRF data file (EDF), OMNIC, HDF5, AIFIRA et SupaVisio.
Il s’agit des scripts du paquet.
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quantum-espresso
suite Electronic-Structure et Ab-Initio Molecular Dynamics
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| Versions of package quantum-espresso |
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| Release | Version | Architectures |
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| jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
| sid | 6.7-2 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
| stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x |
| buster | 6.3-4 | amd64,arm64,armhf,i386 |
| bullseye | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
| bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
| trixie | 6.7-2 | amd64,arm64,armhf,i386,mips64el,ppc64el,s390x |
| Debtags of package quantum-espresso: |
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| role | program |
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License: DFSG free
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ESPRESSO Quantum (anciennement connu sous le nom PWscf) est une suite
intégrée de codes informatiques pour les calculs de structure électronique
et de modélisation de matériaux à l'échelle nanométrique. Elle est basée sur
la théorie de la densité fonctionnelle, les ondes planes et les
pseudopotentiels (tous conservant les normes, ultrasoft et PAW).
Please cite:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch:
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J. Phys. Condens. Matter
21:395502
(2009)
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Packaging has started and developers might try the packaging code in VCS
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xraylarch
X-ray Analysis for Synchrotron Applications using Python
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License: BSD-3
Debian package not available
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Larch is an open-source library and analysis toolkit for processing
scientific data. Initially designed for x-ray spectroscopic and
scattering data collected at modern synchrotrons and x-ray sources,
Larch also provides many general-purpose processing and analysis
tools for dealing with arrays of scientific data and organize complex
data sets.
Larch is written in Python, making heavy use of the wonderful numpy,
scipy, h5py, and matplotlib libraries, and can be used directly as a
Python library or extended using Python. In addition, Larch provides
a Python-like language (a macro language, or domain specific
language) that is intended to be very easy to use for novices while
also being complete enough for advanced data processing and analysis.
Larch has several related target application areas, including:
- XAFS analysis, becoming version 2 of the Ifeffit Package.
- Visualizing and analyzing micro-X-ray fluorescence maps.
- Quantitative X-ray fluorescence analysis.
- X-ray standing waves and surface scattering analysis.
- Data collection software for synchrotron data.
The essential idea is that having these different areas connected by
a common macro language will strengthen the analysis tools available
for all of them, and provide a very shallow barrier for those
interested in scripting the manipulation and analysis of their data.
Currently, Larch provides a complete set of XAFS Analysis tools
(replacing all of the Ifeffit package), has some support for
visualizing and analyzing XRF maps and spectra, and has many extra
tools for X-ray spectral analysis, data handling, and general-purpose
data modeling.
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No known packages available
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prestopronto
Software for analysis of Quick Exafs data
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License: GPL3+
Debian package not available
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