v0.7.1

Patch release with performance improvements, bug fixes, and code cleanup.

Fixed

• deploydocs repo URL and canonical link now match actual GitHub repo name
• Race condition in clear_caches! where frozen flag was cleared before dicts were emptied
• @debug keyword args use lazy closures to avoid eager evaluation when logging disabled

Performance

• Lock-free frozen cache reads after batch validation (~10% hot-path speedup)
• issorted guard avoids redundant sort allocation in batch path
• Eliminated redundant Vector{XRayResult} copy in batch return
• Single-material allocations reduced 19% (23.5KB → 19.1KB)

Changed

• Extracted _compute_derived_quantities for readability
• Named unit-conversion constants replace magic numbers
• Removed 3 untested deprecated internal wrappers and redundant format script
• 419 tests

Full Changelog: v0.7.0...v0.7.1

Docs: https://imewei.github.io/XRayLabTool/stable/

v0.7.0

Breaking Changes

• calculate_xray_properties now returns Vector{XRayResult} instead of Dict{String, XRayResult}. Use index-based access (results[1]) instead of key-based (results["SiO2"]). This preserves duplicate formulas with different densities.
• Batch validation is strict: all formulas are checked upfront and invalid ones are listed in a single ArgumentError before any computation begins.
• calculate_single_material_properties now sorts energies ascending, matching batch API behavior.

Added

• Recursive descent formula parser supporting parenthesized groups: Ca(OH)2, Ca3(PO4)2, Fe((OH)2)3
• Comprehensive debug logging: 27 @debug log points across 6 categories (:parser, :cache, :io, :validation, :computation, :batch). Enable with ENV["JULIA_DEBUG"] = "XRayLabTool".
• Input validation for NaN/Inf energies and non-positive/non-finite densities
• ASCII validation in formula parser and element interpolator loader
• Thread-safety test for concurrent cache access
• Negative delta guard: critical_angle returns 0.0 instead of DomainError near absorption edges

Fixed

• Thread-safe cache reads: replaced lock-free Dict.get() with locked reads (Julia's Dict is not safe for concurrent read + write)
• Physical constants updated to CODATA 2018 / 2019 SI exact values (~2e-7 relative change)
• Formula parser no longer silently produces wrong results for parenthesized formulas

Performance

• Lock-free frozen cache reads after batch validation (10% hot-path speedup)
• Eliminated redundant sort and Vector copy in batch path
• Lazy @debug string evaluation (zero overhead when logging disabled)
• Named unit-conversion constants replace magic numbers
• Single-material allocations reduced 19% (23.5KB → 19.1KB)

Internal

• Extracted _compute_derived_quantities function from 159-line calculation function
• Removed 3 untested deprecated internal wrappers
• Documenter.jl documentation site with API reference, physics background, and migration guide
• 419 tests (up from 357 in v0.6)

Full Changelog: v0.5.0...v0.7.0

Migration Guide: https://imewei.github.io/XRayLabTool.jl/v0.7.0/migration/

v0.5.0

Merge pull request #2 from imewei/refactor/readability-api-renames

Refactor/readability api renames

v0.4.1

Release v0.4.1

v0.4.0

v0.4.0

v0.3.2

v0.3.2