Summary
xas
This metapackage will install all EXAFS and XANES softwares.
Description
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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 and toolkit for X-ray fluorescence analysis -- 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 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.
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quantum-espresso
전자 구조 및 Ab-Initio Molecular Dynamics Suite
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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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Quantum ESPRESSO (이전에는 PWscf로 알려져 있음)은 나노스케일에서 전자 구조 계산 및 재료 모델링을 위한 통합 컴퓨터 코드 모음입니다. 밀도 함수 이론, 평면파, 의사 전위 (표준 보존, 울트라소프트, PAW 모두)를 기반으로 합니다
기능은 아래와 같습니다:
- 평면파 자체 일관된 총 에너지, 힘 및 응력을 사용해서 지상 상태 단일 지점 및 대역 구조 계산
- 분리가능한 표준 보존 및 울트라소프트 (밴더빌드) 의사 전위, PAW (Projector Augmented Waves)
- LDA 부터 일반화 기울기 보정 (PW91, PBE, B88-P86, BLYP), meta-GGA, 정확한 교환 (HF) 및
하이브리드 기능 (PBE0, B3LYP, HSE)
- Car-Parrinello 및 Born-Oppenheimer 분자 역학
- 전환 상태 및 최소 에너지 경로를 포함한 구조 최적화
- 스핀 궤도 결합 및 비공선 자기
- 포논 주파수 및 고유 벡터, 유효 전하 및 유전체 텐서, 적외선 및 라만 단면, EPR 및 NMR 화학적
이동을 포함한 응답 특성
- K- 및 L1-에지 X-ray 흡수 스펙트럼 (XAS) 및 전자 여기와 같은 분광 특성
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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