xrayutilities

xrayutilities is a package that contains scripts necessary for analyzing X-ray difrraction data by taking common steps. It's capable of opening files with data in multiple formats, such as XRDML, EDF and SPEC.

The tool has a set of functions that can be used for reading experimental data, which can be found in the "io" subpackage. Reciprocal space for arbitrary goniometer geometries can be created by converting the files (found in the "experiment" module).

Generated data can be utilized for various detector systems, like linear, point or area detectors. Extensive data processing capabilitlies can be ensured by transforming the objects into normal grids, which also ensures visualization ("gridder" module). To view data, it's recommended to use matplolib.

Python is required to get the tool up and running. Multiple examples can be inspected on the developer's website with angle calculation using "experiment" and "material" classes, reading data from data files, using the "gridder" classes, calculating diffraction angles for general geometry, and so on.

There are also simulation examples, such as building Layer stacks for simulation, using pseudomorphic layers or special layer types, setting up a model, calculating and fitting reflectivity, calculating diffraction using kinematical or dynamic models, and more.