PAN Blend xas packages

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.

Quantum ESPRESSO（以前は PWscf という名前でした）は、電子構造計算および ナノスケールの材料モデリング用の一連のコンピュータコードです。密度汎関数法 および平面波基底、擬ポテンシャル（ノルム保存、ウルトラソフト、PAWの全て）に 基いています。

次のような機能があります。

• 平面波基底を用いた基底状態一点計算によるバンド構造計算、自己無撞着 エネルギー計算、力および応力
• 分離可能型ノルム保存擬ポテンシャルおよび（Vanderbiltの）ウルトラソフト 擬ポテンシャル、PAW (Projector Augmented Waves)
• LDA から GGA (PW91, PBE, B88-P86, BLYP) やメタ GGA、厳密交換相互作用 (HF)、ハイブリッド汎関数 (PBE0, B3LYP, HSE) に至るまでの様々な交換相関 汎関数
• カー・パリネロ分子動力学法およびボルン・オッペンハイマー分子動力学法
• 遷移状態および最小エネルギーパスを含む構造最適化
• スピン軌道相互作用および非共線的磁気構造
• フォノン周波数および固有ベクトルや、有効電荷、誘電テンソル、赤外および ラマン散乱断面積、EPR および NMR 化学シフトなどの応答特性
• X線吸光スペクトル (XAS) におけるK吸収端およびL1吸収端や電子励起などの スペクトル特性

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.