McSAS3GUI 0.1.6

A graphical user interface for the McSAS3 software.

McSAS3GUI (v0.1.6)

A graphical user interface for the McSAS3 software.

Installation

pip install mcsas3gui

You can also install the in-development version with:

pip install git+https://github.com/BAMresearch/mcsas3gui.git@main

Running the Application

python3 -m mcsas3gui

Documentation

https://BAMresearch.github.io/mcsas3gui

Development

Contributing

We welcome contributions! Please ensure your code follows the project's coding style and includes relevant tests and documentation.

License

This project is licensed under the MIT license

Testing

See which tests are available (arguments after -- get passed to pytest which runs the tests):

tox -e py -- --co

Run a specific test only:

tox -e py -- -k <test_name from listing before>

Run all tests with:

tox -e py

Package Version

Get the next version number and how the GIT history would be interpreted for that:

pip install python-semantic-release
semantic-release -v version --print

This prints its interpretation of the commits in detail. Make sure to supply the --print argument to not raise the version number which is done automatically by the release job of the GitHub Action Workflows.

Project template

Update the project configuration from the copier template and make sure the required packages are installed:

pip install copier jinja2-time
copier update --trust --skip-answered

CHANGELOG

v0.1.6 (2025-09-05)

Bug fixes

• RunSettingsTab: show helpful info for simulation model (2b72793)

Unknown Scope

• enhancement(PreFab): Added an example using simulated base model data. (1948f8d)

v0.1.5 (2025-09-05)

Bug fixes

• Histogramming: actually use new input/ouput paths given to hist_run_tab (51398b2)

Unknown Scope

• Update on logo (c82daec)

v0.1.4 (2025-08-15)

Bug fixes

• HistogramSettingsTab: set expected output file, do not use (not working) paths from prefab (a0c59ab)

• GettingStartedTab: test aginst the tab which is to be modified (0c35ce0)

Code style

• General: formatting (2d97002)

v0.1.3 (2025-08-14)

Bug fixes

• PreFab: output files from testdata written to temp directory as well (0fd0442)

• RunSettingsTab: use the same temp dir in run_test_optimization() (7ac2399)

• GettingStartedTab & Logging: create a proper temp dir out-of-source for log files and intermediate configs (a4b5bdf)

• DataLoadingTab: csvargs is expected as dict in McSAS (209dc62)

• Configurations Examples: moved to src dir since they need to be installed along (e75c5a6)

• Project: remove redundant dependencies implied by mcsas3 (2e550ef)

Continuous integration

• Publish: show verbose messages in case of error (35c0bed)

• Tests: testing Windows (5ff1ebc)

• Publish: pypi url needs /legacy/ suffix (15121e8)

• Publish: use test.pypi.org (505c64a)

v0.1.2 (2025-08-13)

Bug fixes

• Project: McSAS3 dependency available on PyPI now (cf280f8)

Code style

• General: formatting improved (9159f96)

Continuous integration

• Release: debug job (82c1952)

• Docs: update package DB here as well (0496071)

• Tests: before installing sys packages, update package DB, to avoid outdated lists (e00a085)

• Tests: try installing PyQt6 system-wide to get all required binary dependencies (be3e5f5)

• Tests: typo installing additional system packages required by PyQt6 (909c208)

• Tests: additional system packages required by PyQt6 (9584c29)

Unknown Scope

• Revert "ci(Release): debug job" (e3fd4ed)

• tests(Utils): remove unused code which causes import errors (c407196)

v0.1.1 (2025-08-12)

Unknown Scope

• 0.1.1 (29a34cc)

• Last example: RR dataset 3 (210889e)

• will work on 3.10 as well. (4ed299e)

• modern numpy now works as well, removing restriction on python 3.13 (86cf44b)

• Extra explanation (400c602)

• Updates to the examples (bb33ec8)

• Adjustment to the advanced nexus demo (highlighting logRandom), and addition of the round robin 1 demo (6fa5d84)

• adding logo (49e14da)

• improved structure of eventFilter. Still allows internal drag and drops though. (d9e0025)

• Fixing table highlight color (02a7232)

• Drag and drop fix for the file table widgets. This was hard. (28036da)

• Add drag-and-drop support for files into the tables. (02b8009)

• last one (3014af0)

• Ok, windows is a pain in the butt. (800965f)

• Applying some style to override Window's dark defaults. (20572e9)

• Stopped messing around with fonts as they're not consistent cross-platform. (0ba0b09)

• minifix. (3281589)

• Changing debug levels (0f2cd55)

• Improving the text on the three examples. (166ee4f)

• New nexus example, and an update to the configuration files (9d67def)

• Update order and text. (d049a36)

• showing the test histogram PDF, even on Windows (2b7119f)

• Trying to get the PDF to show on Windows. (0cd3889)

• Bug fixes for windows (1d21d51)

• making sure we can plot the test histogram also in windows (4fa9b37)

• minifix (519335e)

• Can load prefabricated examples from a single yaml (6dcdc12)

• Removing too challenging nexus data from the test data. (6e6a379)

• updating getting started. (e0a138e)

• correcting file extension of processed files to .hdf5 (606d5d1)

• fixing a path issue on windows (d6c6783)

• prevent breaking on windows with empty model name (75c0cb3)

• Ensure that the default configurations are loaded from the correct path (b87a922)

• fixed annoying window repositioning issue (5446eaf)

• Fixing small usability issue - launch with python -m mcsas3gui (7b56ae6)

• Change the way mcsas3 is launched to avoid command-line scripts. (008f094)

• enforcing posix paths on CLI (2f3c3ee)

• Updated pyproject fixing bug (a44d922)

• small update (02b6018)

• pyinstaller --name McSAS3GUI --windowed src/mcsas3gui/main.py # not yet fully functional executable (7986876)

• updated pyproject towards build (34128cd)

• reorganisation to enable pip installability, resulting in command-line m3gui (63a0795)

• connecting signals to set saved config files in the optimization and histogramming tabs (411d120)

• Updating pulldown menus on save (ab2a492)

• A readme and a license (477e819)

• updated requirements to remove particular mcsas3 commit (3654674)

• handling of IEmin in data settings tab (16a2b55)

• Minor edits for readability (5aa460b)

• Adjusting the yaml display and saving with a custom dumper (967be91)

• Fleshing out the "Getting Started" helpful bits. (e109fd6)

• Clearer plotting when using omit (2d5639e)

• Test histogram now opens PDF automatically. (c815eeb)

• Histogramming works and editor works.. (1f9afb0)

• fix file extensions (48cdc8f)

• Drag and drop file line entry widgets now all working. (7fe3e2d)

• Abstracted the file line selection widget (1364400)

• Adding a reusable file-line selection widget with drag and drop (9ef410a)

• bug resolved with spaces in filenames. (e36b7ee)

• Trying to get drag and drop working in the file tabulation widget (5dc689c)

• Updates... (dd65ab4)

• separated the file selection table for optimization and histogramming (90da9e6)

• setting previously used directories for user convenience (0731646)

• cleanup (dfbfe61)

• editor now functional for multipart yamls (needed for histogramming) (1e7f061)

• Getting there.. (e9224e1)

• updates. (2948074)

• Somewhat functional, processes cannot be killed yet, however. (8e2a449)

• Now can run and show a test optimization (983f12c)

• Setting up test runs in run_settings tab. (30f5033)

• updating run settings (73b8279)

• Updates to data loading, I think it works for now. (be9fd17)

• upgrades (24cae6d)

• working ok now. (3b43344)

• data loading tab starting to look like something useful now. (8a4e925)

• Now loads and plots (0d7dc3c)

• minimal change in naming. (3859dcd)

• Updated main window naming (20b0063)

• Drafted the optimization tab contents (d3b1e89)

• some additions, but nothing working yet (41acbd8)

• sasmodels automatically interpreted (b11ae97)

• run config now working with central yaml editor. editor has syntax highlighting and syntax error tooltips. (1d02a85)

• Centralizing the yaml editor widget (8cc2761)

• sort of working (0bfbf07)

• first commit (5fcbc09)