GudPy

Last Release: 0.5.0, Monday 18th March 2024

Release Build:: Development Build::

Python-based Batch Processing and Alternative GUI for the Gudrun software by A. K. Soper (https://github.com/disorderedmaterials/Gudrun).

GudPy offers a range of additional functionality unavailable in the Gudrun Java GUI, whilst also making some existing functionality/workflows easier to perform/carry-out. For further reference, you can visit the Gudrun manual.

Running GudPy

IDAaaS

The continuous build is released on IDAaaS on a nightly basis, this is where you can find the most cutting-edge (yet experimental) version of GudPy. For development on IDAaaS make sure you use python3.11 (the system default is 3.6). You will also need to install a higher version of PySide6 (e.g. 6.5.0) with version 3.11 of Python as well as xcb-util-cursor.x86_64 in order for the xcb platform plugin to function correctly.

Stable Release

Stable releases are available on the release page.

From Source

Requires python>=3.8 and pip.

1. Clone the repository.
2. Download the latest Gudrun binaries and startup files, and unzip/untar into the bin directory.
3. python3 -m pip install -r requirements.txt
4. Manually compile the resources: pyside6-rcc gudpy/gui/widgets/resources/resources.qrc > gudpy/gui/widgets/resources/resources_rc.py
5. python3 gudpy

Additional functionality

Components

• Components can be defined within the "Components" tab.
• These components can be used to define compositions of Sample throughout the GUI.
• Components can be created manually, or parsed from a chemical formula.
• When performing processing, the combination of components and ratios defined for each Sample composition, are converted to an exact composition.
• Sample compositions can be normalised to 1, for readability.

Output

• The output of the most recent process can be seen in the Output tab.
• This includes the output of purging detectors, running Gudrun and each iteration workflow.
• The output is split into "General" output, and then output per-sample.
• In the case of iterations, the output is split per-iteration.
• This makes debugging much easier, since there is no need to refer to the terminal output.
• The output files produced by Gudrun are organised.
• In the simple case, the output for each sample is stored in a directory, with sub-directories for outputs/diagnostics.
• The sample parameters are also stored in said directory.
• When iterating, a root directory is created at each iteration, storing the output for each sample during that iteration.
• When performing Inelasticity Subtractions, this is separated into Q iterations and Wavelength iterations.
• This reduces cluttering in the input file directory, and aims to make output easier to traverse.
• The Export Archive menu option can be used to produce a zip archive of mint01 files and sample parameter files used to produce them.

Plotting

• Unlike the Gudrun Java GUI, plots are embedded within GudPy.
• Plots are shown for each sample alongside their parameters. Each plot is relative to just that sample.
• The plotting mode can be changed easily using the combo box.
• Two plots can be shown, plotting different information.
• Plots can be resized (relative to eachother, and the sample parameter area) using the splitters.
• Plots can be copied to the clipboard by using the context menu, or the device-specific native keyboard copy shortcut.
• Plots for all samples can be found in the "Plot Results" tab.
• Plots are updated between runs.

Results

• The results of Gudrun are displayed alongside the plots for each sample.
• This includes the DCS Level, Error and Suggested Tweak Factor.
• Before running, the expected DCS level is computed and displayed - this is updated as you alter the sample composition, and is calculated as such: average bound scattering cross section / 4.0 / pi .

Quality of life

• New input files can be created using Instrument configurations.
• The clear heirarchy of objects can be manipulated easily using the context menu or device-specific native keyboard shortcuts. This includes cutting, copying, pasting, duplicating, inserting, deleting etc.
• Fourier Transform parameters can be defined for containers when "running as sample".
• Warnings are produced if a purge has not been performed, before running Gudrun.
• Instrument configurations come with a "good detector threshold" - if the number of detectors that make it through a purge are not within this threshold, then a warning is produced. The number of good detectors is also shown at the bottom of the "Instrument" page.
• The Packing fraction is shown for samples/containers in the GUI, and can be be used instead of/alongside the tweak factor.

Further iteration workflows

Basic

These iteration workflows work similarly to iterating by tweak factor. They iteratively run Gudrun, computing a coefficient, after each iteration, to apply to the target 'variable'. This coefficient is the ratio of the produced DCS level against the expected DCS level (on a per-sample basis).

Iterate by density

• Performs n iterations of altering the density.

Iterate by thickness

• Performs n iterations of altering the thickness. This is only valid for flatplate samples.
• This is performed on both the upstream and downstream thickness.

Iterate by radius

• Performs n iterations of altering the radius. This is only valid for cylindrical samples.
• Can only be performed exclusively on the inner or outer radii.

Advanced

More advanced iteration workflows

Iterate by composition

• Performs n iterations of altering the sample composition.
• The pre-requisite to this iteration workflow, is that components have been defined and the target sample compositions have been defined using the components.
• This iteration workflow can be performed on one or two components within a sample composition.
• It iterates using an algorithm based on the golden-section search.
• In the case of a single component it balances the ratio of that component against the others in the composition.
• For two components, it balances the ratios of the two against eachother, without altering the total number of molecules in the composition.
• Since this can be a particularly slow workflow, a convergence tolerance can be defined.

Batch Processing

GudPy includes a Batch Processing pipeline, that is flexible and can interface with basic iteration workflows. Outputs a diagnostics file which provides information into batch sizes, contents and final values (when iterating).

Basic

• Process samples using a defined batch size and step size.
• Datafiles are split into batches of size batch size.
• The next batch begins a step size after the beginning of the first batch.

Iterative

• Process samples as in the basic case, but perform iterations.
• Can iterate by tweak factor, thickness, inner/outer radius and density.
• Iterate for n iterations, or until the error is within the optional convergence tolerance.