Code for processing and plotting of data from XAS and XRD studies performed at SOLEIL/ROCK and ESRF/BM23. Detailed usage instructions are available but not here.

Uses a deprecated naive method for data normalization. Should never be used. See xas-pca-compare.

Simple script for batch-producing FDMNES input files that reference a CIF structure directly. To be run from the same directory in which the fdmfile should be produced.

A failed attempt at custom queries to the Materials Project database using the new mp-api.

An example of reading .nxs data. Not used in practice.

Client notebook to produce FDMNES input files from CIF structures, including visualization and other quality-of-life features owing to struct2xas.

A version of bfoschiani's struct2xas I use. Currently has some issues with certain structures.

Used to plot data and compare it with (linear combinations of) FDMNES simulations.

Intended to take inconveniently large sets of normalized XAS data and cluster the spectra based on their principle component decompositions with no manual intervention.

See xas-pca-compare, also includes ability to plot timeseries tracking evolution of XAS spectra through the space of XAS data. Will become useful once time-resolved XAS are available, in addition to steady-state references. Currently tested on time-resolved XANES data, with mediocre results.

See xas-pca-time-evolution. Proof-of-concept, uses full XAS spectra acquired at ROCK and compares to steady-state references in their low-dimensional embeddings.

For plotting XAS over time and temperature, as well as spectrograms of change over time, and integrated change over time (difference spectra). Works with ESRF beamline HDF5 files.

Same as xas-time-evolution-bm23 but includes code to read the specific directory structure produced by the ROCK beamline at SOLEIL when operated in quick-EXAFS mode and processed using moulinex and whatever other dark magic they have over there.

Fragile code hacked together for parsing log files made in human-readable formats.

Uses geometry (PONI) data acquired through calibration images (xrd-cal) to perform azimuthal integration on XRD patterns from area detectors.

Client to pyfai for calibration of area detectors.

Work in progress for producing fake images of XRD patterns given geometry and sample data.

Used to plot azimuthally integrated XRD patterns over time and temperature.