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:
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
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pymca
??? missing short description for package pymca :-(
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| Versions of package pymca |
| Release | Version | Architectures |
| 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 |
| forky | 5.9.4-1 | all |
| sid | 5.9.4-1 | all |
| upstream | 5.9.7rc2 |
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License: DFSG free
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quantum-espresso
??? missing short description for package quantum-espresso :-(
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| Versions of package quantum-espresso |
| Release | Version | Architectures |
| bullseye | 6.7-2 | amd64,arm64,armhf,i386 |
| bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
| trixie | 6.7-3 | amd64,arm64,armhf,i386,ppc64el,riscv64,s390x |
| forky | 6.7-4 | amd64,arm64,armhf,i386,ppc64el,riscv64,s390x |
| sid | 6.7-4 | amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x |
| Debtags of package quantum-espresso: |
| role | program |
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License: DFSG free
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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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