easydiffraction 0.18.0

Added

• Add emcee Bayesian sampler with resumable runs (#182)
• Add undo-fit rollback to Analysis and CLI (#183)
• Align IUCr CIF tags and report export (#184)
• Implement project reports in HTML, PDF, and CIF (#185)
• Initial implementation of the crystal structure visualization (#186)
• Complete the bundled space-group database (#187)
• Faster, progressively-loading tutorial and documentation pages (#188)
• Detect Wyckoff positions automatically from coordinates (#189)

Changed

• Unify minimizer category and switchable-selector API surface (#180)
• Split minimizer settings from fit-result outputs (#181)
• Update CIF_URL to new GitHub release link (#190)
• Save tutorial projects consistently and verify their fit results (#191)

easydiffraction 0.17.0

Added

• Add initial Bayesian analysis implementation with BUMPS DREAM (#170)
• Improve parameter discoverability, constraint semantics, and CIF output (#172)
• Improve live fitting feedback and posterior uncertainty displays (#173)
• Improve Bayesian posterior displays and DREAM CLI robustness (#174)
• Refactor fit modes and sequential analysis workflow (#175)
• Add persistent fit results and project-centric workflows (#178)

Changed

• Apply latest templates and dev environment updates (#169)
• Improve chart and table display API (#171)
• Separate category-owning sections from real CIF datablocks (#176)
• Use declarative category identity metadata (#177)

easydiffraction 0.16.0

Added

• Add three-panel powder diffraction plot with measured/calculated, residual and Bragg ticks (#162)
• Extract refln into a dedicated experiment category (#163)
• Improve Plotly powder plots with background and clearer hover details (#164)
• Improve Plotly legend controls and modebar visibility (#167)

Fixed

• Fix powder chart y-axis range (#166)

Changed

• Migrate GitHub Actions workflows to Node.js 24 (#165)

easydiffraction 0.15.0

Added

• Migrate the crysfml calculator to PyPI and update docs/tests (#160)

easydiffraction 0.14.0

Added

• Added new experiment calculation and project display settings for more explicit project configuration (#157)
• Improved time-of-flight support, including TOF peak profile handling and CrysFML integration (#157)
• Added a new BEER at ESS tutorial (#157)

Fixed

• Fix Cryspy recalculation for wrapped Wyckoff coordinates (#159)

Changed

• Refactor switchable experiment, analysis, and display categories (#157)
• Updated the analysis workflow with a clearer fit category API, replacing the old fit_mode interface (#157)
• Improved CIF output formatting for cleaner numeric values and uncertainties (#157)

easydiffraction 0.13.1

Fixed

• Fix data access to external resources (#155)

Changed

• Improve reporting and plotting, switch default minimizer to LMFIT, and refresh tutorials (#154)

easydiffraction 0.13.0

Added

• Add Gauss/Lorentz model switch to Becker-Coppens extinction (#149)
• Add initial support for anisotropic ADPs (#152)

Fixed

• Fix peak profile function and parameter names (#150)

Changed

• Enable more linting rules and adjust the code (#148)
• Improve minimization functionality (#151)

easydiffraction 0.12.0

Added

• Add parallelism to sequential fitting (#141)
• Implement loading project from CIF directory (#142)
• Add more pycrysfml integration (#143)
• Add fit functionality to command line interface (#145)
• Add parameter correlations table/plot (#146)

Fixed

• Fix asymmetry and save/restore peak profile type in experiment CIF (#144)

Changed

• Enable additional Ruff rule sets and raise Python support to 3.12-3.14 (#139)
• Accept single Experiment in Fitter.fit() (#140)

easydiffraction 0.11.1

Fixed

• Fix missing install step in notebooks for documentation (Colab support) (#135)

easydiffraction 0.11.0

Added

• Add single-crystal diffraction support via cryspy (#127)
• Improve joint-fit support and add parameter-evolution plotting (#130)
• Add output verbosity control (#131)

Changed

• Restructure datablocks, unify factory system, and standardize switchable-category API (#128)
• Switch to the new easyscience/templates system (#129)