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implemented fixes to the magnetism feature. #425, point 3. - #439
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## develop #439 +/- ##
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+ Coverage 95.41% 95.69% +0.28%
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Files 59 60 +1
Lines 7042 7294 +252
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+ Hits 6719 6980 +261
+ Misses 323 314 -9
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* Refl1d fix (#302) * assure refl1d actually runs from the GUI * don't fail on codecov upload * Improved limits for certain parameters (#304) * initial implementation * set `disable` status on relevant sub/super-phase parameters * fixed tests * fixes after CR * fixed tests * Mighell transform (#303) * 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 * version bump. dependency fix for release. * modified release version * updated docs * include plopp as a doc dependency * Preparations for the release (#350) (#351) * backmerge after 1.6.0 release * Apply templates (#353) * 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> * prettify the summary (#356) * refactor printout formatter (#358) * make PDF links clickable (#359) * Move to EasyList (#360) * initial commit * PR review * more tests * Bayesian analysis (#352) * 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 * HTML Summary now shows plots with plotly (#363) * Pointwise update (#362) * 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 * 381 apitest hygiene (#384) * addressing #381 * minor docstring update * fixes for summary printout #375 (#385) * Core fixes (#383) * 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 * reparented easyscience, updated CHANGELOG * codecov related fixes (#391) * Codecov fixes 2 (#392) * try to fix failing test * another attempt * Polarized channels (#393) * 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 * dont show 0.0 for parameter errors where no fitting was done (#397) * removed vestiges of BA (#394) * Improved constraints + doc migration (#400) * 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> * Orso improvements (#402) * initial commit * code review fixes * more unit tests for orso functionality * Enable SLD dependence on material data (#403) * enable SLD dependence on material data * extending methods for use in ERA * code review issues addressed * ruff * make molecular weight a descriptor * Improvements to the state tracking #401 (#405) * Improvements to the state tracking #401 * PR issues addressed * minor ruff NOQA * reparent to develop of core and fixed the functionality * minor material editor fix (#408) * fix default elements (#410) * 378 remove datastore (#409) * Removed DataStore * ruff on CHANGELOG * ruff * Added exception when file exists and overwrite=false (#411) * fix the multi-column load #376 (#413) * fix the multi-column load #376 * preparations for the release * pixi update * updated EasyScience dep * pre-release doc fixes * correct units for scattering lengths #377 (#419) * correct units for scattering lengths #377 * improved help and tests * reparent example files properly (#420) * minor fixes required for the updated GUI (#422) * minor fixes required for the updated GUI * PR review fixes #1 * PR review fixes * 281 volume fraction (#421) * Added volume fraction profile calculation and display. #281 * fixed CHANGELOG * variable resolution fitting (#424) * variable resolution fitting, initial commit * PR review fixes * 426 fix wrong curve (#428) * fixed unique_name reuse for uncollected models #426 * added missing test * added fit configuration owner #427 (#429) * added fit configuration owner #427 * PR review fixes * 425 multiple contrasts (#432) * Multiple contrasts implementation improved. #425 issue #2 * PR review fixes * another round of reviews * added docs and notebook for multiple contrasts * added multiple contrast docs and notebook * fixed docs * added a convergence integration test. (#436) * Variable resolution fitting fixes from #425 p.3 (#437) * Variable resolution fitting fixes from #425 p.3 * code review fixes * updated README.md (#438) * updated README.md * slight modifications of README * implemented fixes to the magnetism feature. #425, point 3. (#439) * implemented fixes to the magnetism feature. #425, point 3. * code review fixes * update versioning --------- Co-authored-by: Piotr Rozyczko <piotr.rozyczko@gmail.com> Co-authored-by: Andrew Sazonov <andrew.sazonov@icloud.com> Co-authored-by: Claude Fable 5 <noreply@anthropic.com>
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Documentation and User Guide Updates:
user-guide/magnetism.mddetailing magnetism conventions, limitations, and new features such asModel.guide_field_angle,Model.applied_field, andMaterialMagnetic. The changelog summarizes all major changes related to magnetism, including new methods, parameters, and changes to ORSO model import/export.MaterialMagneticas a new material type.Tutorial Enhancements:
Significantly revised the advanced polarized fitting tutorial (
polarized_fitting.ipynb) to:MaterialMagneticandrho_m_coupled.MaterialMagneticwhere relevant.Updated the simulation tutorial (
magnetism.ipynb) to:MaterialMagneticand demonstrate coupling a layer’s magnetic SLD to the material’s moment.