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* assure refl1d actually runs from the GUI * don't fail on codecov upload
* initial implementation * set `disable` status on relevant sub/super-phase parameters * fixed tests * fixes after CR * fixed tests
* initial implementation of the mighell algorithm for data with zero variances * don't fail on codecov upload * fixed chi2 reporting, added MD file with description * unit test update * added docs about Mighell * updated easyscience branch, deleted script * chi -> chi2 * use develop for core
* initial commit up to and including `pixi run check` step * fixes * updates to pyproject.toml * remade __init__.py * minor fix * a few more fixes * Apply templates with docstrings fixes * Add missing favicon and update SVG assets * moved docs for mkdocs * make "pixi run mkdocs build" and "pixi run nonpy-format-check" work together * try using absolute paths for the wheel * minor fixes * refactor md file headers for docs * minor CR changes * linting * code review fixes * CR fixes * proper globbing * remove __version__ --------- Co-authored-by: Andrew Sazonov <andrew.sazonov@icloud.com>
* initial commit * PR review * more tests
* initial commit with examples * ruff format * refactor core modifications to live in reflectometry lib only * modified the notebook a bit * refactored MCMC sampling to easyscience module * added pass-through for cancellation and total number of calculations * silly typo * yet another linting * moved the notebook to the correct location and fixed the formatting * added more initial arguments to sample. Added unit tests * prettify charts. Updated notebook * fixed issue with the notebook * move file fetch to reflectometry/data * PR review fixes * be careful with small chains * ruff * try to use explicit dtype for Ubuntu * another attempt at fixing failing test * better corner and distribution plots * updates to the Bayesian API after changes to core * use bayesian_extend * minor fixes * fix failing test * test against develop, so we can merge the PR * use mcmc_sample * fixed tests * minor notebook fix
* initial commit with examples * ruff format * refactor core modifications to live in reflectometry lib only * modified the notebook a bit * refactored MCMC sampling to easyscience module * added pass-through for cancellation and total number of calculations * silly typo * yet another linting * moved the notebook to the correct location and fixed the formatting * added more initial arguments to sample. Added unit tests * prettify charts. Updated notebook * fixed issue with the notebook * move file fetch to reflectometry/data * PR review fixes * be careful with small chains * ruff * try to use explicit dtype for Ubuntu * another attempt at fixing failing test * better corner and distribution plots * updated poitwise logic/notebook
* addressing #381 * minor docstring update
* moved to Sampler class from Core * reparent branch * fixed issue #367 (#382) * fixed issue #367 * disable automatic parallelization for windows * Changes after code review * added test * arviz fix * try to fix prettier issues * updated notebook * linting * fixing #370 (#388) * reparent to develop * Core fixes pointwise (#387) * fixed pointwise treatment on file load * more tests
* try to fix failing test * another attempt
* initial version * added magnetic SLD profile * added magnetic parameters * code review comments addressed * code review fixes for Phase 2, added notebook * PR code review comments * fixed polarized file load issue * enable magnetic layers * new LayerMagnetism component * ruff * ruff on notebooks * bind calculator to model for performance * attempt at fixing package testing * package tests only on master * don't run ruff twice * code review fixes * added polarized fitting example/notebook * fixed default sample generation * improved wording in the magnetic fitting notebook * move the most expensive test to integration
* initial version * added magnetic SLD profile * added magnetic parameters * ruff * code review comments addressed * code review fixes for Phase 2, added notebook * ruff * PR code review comments * fixed polarized file load issue * enable magnetic layers * new LayerMagnetism component * ruff * ruff on notebooks * bind calculator to model for performance * attempt at fixing package testing * package tests only on master * don't run ruff twice * code review fixes * added polarized fitting example/notebook * fixed default sample generation * improved wording in the magnetic fitting notebook * move the most expensive test to integration * Improved constraints (#395) * improved handling of constraints * ruff * wording * additional cell in a notebook to showcase the new way of doing constraints * fixed notebook * initial checkin * .bounds -> min, max * updates so the code is self-contained and doesn't depend on changes to core * Code review comments addressed * Updated docs (#398) * move everything to MKDocs minor updates/fixes after code review * ruff fix for notebook * Fix broken conflict resolutions from develop merge The merge of develop (2042778) left two files with damaged conflict resolutions: magnetism.ipynb gained a corrupt hybrid cell (invalid notebook JSON, duplicate cell id) and project.py gained a duplicated copy of the spin-asymmetry method block with an orphaned method body. Both files are restored to the branch-side version, which already contained everything develop had for them. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> * code review issues addressed * removed explicit EasyCore constraints factory reliance --------- Co-authored-by: Claude Fable 5 <noreply@anthropic.com>
* initial commit * code review fixes * more unit tests for orso functionality
* enable SLD dependence on material data * extending methods for use in ERA * code review issues addressed * ruff * make molecular weight a descriptor
* Removed DataStore * ruff on CHANGELOG * ruff
Resolved entirely in favour of develop ('ours' strategy). Master's only
unique content is the legacy Sphinx docs tree and the bornagain calculator,
both deliberately removed on develop; every feature from master (Mighell
transform, release prep) is already present here.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
* minor fixes required for the updated GUI * PR review fixes #1 * PR review fixes
* Added volume fraction profile calculation and display. #281 * fixed CHANGELOG
* variable resolution fitting, initial commit * PR review fixes
* fixed unique_name reuse for uncollected models #426 * added missing test
* updated README.md * slight modifications of README
* implemented fixes to the magnetism feature. #425, point 3. * code review fixes
Back-merge of the v1.8.0 squash commit (identical tree to e7e3693) so that develop can be merged into master without conflicts. Co-Authored-By: Claude Fable 5.1 <noreply@anthropic.com>
rozyczko
added
[scope] enhancement
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This pull request introduces EasyReflectometry version 1.9.0, which is a major release with new features, behavioral changes, and fixes across multiple areas of the library. The most significant changes include support for multiple contrasts, improved project persistence (including correct object sharing and experiment/model mapping), enhanced handling of experiment/model relationships and fitting, per-dataset resolution functions, and new features for volume fraction profiles and magnetism. There are also important fixes for units, documentation, and installation instructions.
Support for multiple contrasts and improved model relationships:
easyreflectometry.contrastsfor managing multiple contrasts, including new APIs for building, linking, and managing contrasts and their parameters. Shared assemblies and materials are now handled by identity or equality, and constraints are saved with the project.Fitting and experiment/model management:
include_in_fitflag per experiment, and fit results are recorded independently of the current model. Bayesian sampling and pooled statistics are improved for multi-dataset fits.Resolution functions and data handling:
Magnetism and material improvements:
MaterialMagneticand related APIs. Magnetism handling is now consistent across import/export and fitting, with clear conventions documented.MaterialDensityparameters: SLDs now report the correct unit (1/angstrom^2), and scattering lengths are inangstrom, addressing dimensional correctness (issue Unit metadata is gamed: 1e-23 fudge factor leaves SLD parameter with unit 'kmol/m^5' #377).