Summary
xas
Denne metapakke vil installere alle røntgen fotoner og neutroner PAN EXAFS- og XANES-absorptionspektroskopipakker.
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
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PAN Blend xas packages
Official Debian packages with high relevance
ifeffit
Interaktivt XAFS-analyseprogram
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Versions of package ifeffit |
Release | Version | Architectures |
jessie | 1.2.11d-9.1 (contrib) | amd64,i386 |
stretch | 1.2.11d-10.1 (contrib) | amd64,i386 |
buster | 1.2.11d-10.2 (contrib) | amd64,i386 |
bookworm | 1.2.11d-12.5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.2.11d-12.7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.2.11d-12.7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package ifeffit: |
scope | application |
uitoolkit | ncurses |
x11 | application |
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License: DFSG free
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IFEFFIT er et interaktivt program for XAFS-analyse. Det kombinerer de højkvalitets analysealgoritmer for AUTOBK og FEFFIT med grafisk visning af XAFS-data og generel datamanipulation.
IFEFFIT er et kommandolinjeprogram, men den underliggende funktionalitet er tilgængelig som et programmeringsbibliotek. IFEFFIT-biblioteket kan bruges fra C, Fortran, Tcl og Perl.
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pymca
Programmer og værktøjssæt for røntgenfluorescensanalyse - skripter
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Versions of package pymca |
Release | Version | Architectures |
sid | 5.9.4-1 | all |
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 | 5.9.4-1 | all |
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License: DFSG free
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PyMca er et sæt af programmer og Pythonbiblioteker for analyse af
røntgenfluorescens spektre.
Programmerne inkluderet i denne pakke er:
- edfviewer - vis og inspicer datafiler i ESRF-dataformatet
- elementsinfo - viser elementspecifikke røntgendata
- mca2edf - konverterer filer fra SPEC MCA-formatet til EDF
- peakidentifier - Viser røntgenfluorescens toppe i et givent
energiinterval
- pymcabatch - jobtilpasning af spektra
- pymcapostbatch - efterbehandling af jobtilpasningsresultater
- pymca - interaktiv dataanalyse
- pymcaroitool - billedværktøj til Region-of-interest (ROI)
PyMca-værktøjssættet kan læse datafiler i formaterne SPEC, ESRF-datafil
(EDF), OMNIC, HDF5, AIFIRA og SupaVisio.
Dette er skripterne for pakken.
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python3-xraylarch
Røntgenabsorption, fluorescensspektroskopi og diffraktionsdataanalyse
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Versions of package python3-xraylarch |
Release | Version | Architectures |
bookworm | 0.9.58+ds1-5 | amd64 |
sid | 0.9.81+ds1-2 | amd64 |
trixie | 0.9.81+ds1-2 | amd64 |
upstream | 2025.1.1 |
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License: DFSG free
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Larch er et bibliotek og et sæt af programmer til behandling og analyse af røntgenabsorptions- og fluorescensspektroskopidata og røntgenfluorescens- og diffraktionsbilleddata fra synkrotronstrålelinjer.
Larch er især fokuseret på røntgenabsorptionsfinstrukturspektroskopi
(XAFS) inklusive røntgenabsorption nær-kant-spektroskopi (XANES) og udvidet
røntgenabsorptionsfinstrukturspektroskopi (EXAFS). Det understøtter også
visualiserings- og analyseværktøjer til X-ray fluorescens (XRF) spektre og XRF- og røntgendiffraktionsbilleder (XRD) som opsamlet ved at skanne røntgenmikroprobestrålelinjer.
Denne pakke installerer modulet larch og skripter til Python 3.
- GSE MapViewer til GSECARS-røntgenmikroprobedata
- Larch CLI og Gtk GUI
- XAS-fremviser til XAFS-behandling og -analyse
- XRF-visning til at vise og analysere XRF-spektra
Larch CLI er tilgængelig som larch_cli i Debian.
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quantum-espresso
Programpakke for elektronikstruktur og Ab-Initio molekylære dynamikker
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Versions of package quantum-espresso |
Release | Version | Architectures |
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 | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 6.7-3 | 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 |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
Debtags of package quantum-espresso: |
role | program |
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License: DFSG free
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Quantum ESPRESSO (tidligere kendt som PWscf) er en integreret programpakke
med computerkoder til elektronstrukturberegninger og materialemodellering
på nanoskala. Den er baseret på tæthedsfunktionalteori med planbølger og
pseudopotentialer (både normkonserverende, ultrasoft og PAW).
Funktionalitet:
- Grundtilstands- og båndstrukturberegning ved hjælp af planbølger
med selvkonsistent totalenergi, kræfter og mekanisk spænding
- Separable normkonserverende samt Vanderbilt-pseudopotentialer
(ultrasoft) og PAW-metoden (projector augmented wave method)
- Diverse funktionaler for elektronkorrelation og -udveksling fra
LDA til den generaliserede gradientapproksimation
(PW91, PBE, B88-P86, BLYP), meta-GGA, eksakt udveksling (HF) og
hybridfunktionaler (PBE0, B3LYP, HSE)
- Car-Parrinello- og Born-Oppenheimer-molekylærdynamik
- Strukturoptimering inklusive overgangstilstande og minimumsenergikurver
- Spin-bane-kobling og ikke-kolineær magnetisme
- Responsegenskaber inklusive fononfrekvenser og -egenvektorer, effektive
ladninger og dielektriske tensorer, infrarøde og Raman-
spredningstværsnit samt kemiske skift med EPR og NMR.
- Spektroskopiske egenskaber såsom K- og L1-edge røntgenabsorptionsspektra
(XAS) og elektronexcitationer
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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quantum-espresso-data-sssp
Standard solid-state pseudopotentials (SSSP) library
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Versions of package quantum-espresso-data-sssp |
Release | Version | Architectures |
sid | 1.3.0-3 | all |
trixie | 1.3.0-3 | all |
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License: DFSG free
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The convergence pattern of each element includes for each of the
considered family:
- the total number of electrons in the valence, Z;
- delta value (the error in the equation of state compared with
all-electron WIEN2k results, developed by Cottenier group), at full
converged cutoff;
- the largest phonon frequency, ωmax, at the zone boundary (as a
number), at full cutoff;
- and then as a function of wave function cutoff:
- the discrepancy of all phonon frequencies, δω̄, at the zone
boundary, with respect to the converged value;
- the convergence of the pressure, δVpress, with respect to the
converged value;
- the convergence of the cohesive energy, δEcoh, with respect to the
converged value;
- the convergence of the bands structure, η10 and max η10 with
respect to the converged value.
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Debian packages in contrib or non-free
horae
interactive graphical processing and analysis of EXAFS data
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Versions of package horae |
Release | Version | Architectures |
buster | 071~svn537-2.1 (contrib) | all |
stretch | 071~svn537-2.1 (contrib) | all |
sid | 071~svn537+ds1-2 (contrib) | all |
trixie | 071~svn537+ds1-2 (contrib) | all |
bookworm | 071~svn537+ds1-1 (contrib) | all |
Debtags of package horae: |
field | chemistry, physics |
role | program |
x11 | application |
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License: DFSG free, but needs non-free components
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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.
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libdemeter-perl
comprehensive XAS data analysis system using Feff and Ifeffit or Larch
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Versions of package libdemeter-perl |
Release | Version | Architectures |
trixie | 0.9.27+ds6-9 (contrib) | all |
sid | 0.9.27+ds6-9 (contrib) | all |
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License: DFSG free, but needs non-free components
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Demeter provides an object oriented interface to the EXAFS data analysis
capabilities of the popular and powerful Ifeffit package and its successor
Larch. Given that the Ifeffit and Larch APIs involve streams of text
commands, this package is, at heart, a code generator. Many methods of this
package return text. All actual interaction with Ifeffit or Larch is handled
through a single method, dispose, which is described below. The internal
structure of this package involves accumulating text in a scalar variable
through successive calls to the various code generating methods. This text is
then disposed to Ifeffit, to Larch, to a file, or elsewhere. The outward
looking methods organize all of the complicated interactions of your data
with Ifeffit or Larch.
This package is aimed at many targets. It can be the back-end of a graphical
data analysis program, providing the glue between the on-screen
representation of the fit and the actual command executed by Ifeffit or
Larch. It can be used for one-off data analysis chores -- indeed most of the
examples that come with the package can be reworked into useful one-off
scripts. It can also be the back-end to sophisticated data analysis chores
such as high-throughout data processing and analysis or complex physical
modeling.
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No known packages available
prestopronto
Software for analysis of Quick Exafs data
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License: GPL3+
Debian package not available
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rixs
Sorting and visualization of 1D spectra: XAS, scan positions, etc. (Detailed specifications sent to S. Bac in April 2020)
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License: ?
Debian package not available
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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.
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