Migration Guide

v0.6 → v0.7

Breaking changes

calculate_xray_properties returns Vector{XRayResult} instead of Dict{String, XRayResult}: Previously, duplicate formulas with different densities would silently overwrite each other in the Dict. The new Vector return type preserves all entries in input order.

# Old (v0.6)
results = calculate_xray_properties(formulas, energies, densities)
sio2 = results["SiO2"]

# New (v0.7)
results = calculate_xray_properties(formulas, energies, densities)
sio2 = results[1]  # index-based access

Batch validation is now strict: Invalid formulas in a batch call now throw a single ArgumentError listing all invalid formulas before any computation begins. Previously, the first invalid formula crashed the call and subsequent ones were never checked.

Single-material path now sorts energies: calculate_single_material_properties now returns results with energies sorted in ascending order, matching the batch API behavior.

Non-breaking improvements

• Parenthesized chemical formulas are now supported: Ca(OH)2, Ca3(PO4)2, Fe((OH)2)3
• Physical constants updated to CODATA 2018 / 2019 SI exact values (~2e-7 relative change)
• Thread-safe cache reads (locked Dict access prevents segfault under concurrent use)
• Critical angle returns 0.0 instead of throwing DomainError when delta is negative near absorption edges

v0.5 → v0.6

Breaking changes

Removed dependencies: CSV.jl and DataFrames.jl are no longer dependencies. If you accessed internal caches that returned DataFrame objects, they now return interpolator tuples instead.

Internal cache API changed:

• F1F2_TABLE_CACHE (stored DataFrame) → INTERPOLATOR_CACHE (stores Tuple{PCHIPInterp, PCHIPInterp})
• load_scattering_factor_table removed → use load_element_interpolators instead

Non-breaking improvements

• 4.5× faster precompilation (removed ~38 transitive dependencies)
• 3.6× faster single-material calculations (cached interpolators, fused loops)
• Thread-safe caching with lock-free reads
• Proper @threads :dynamic scheduling for batch calculations
• Energy range validation on single-material path (was only on batch path before)
• Fixed Fluorine data file (f.nff) that had a typo preventing BaF₂, CaF₂, etc.

Compat bounds tightened

Project.toml compat bounds changed from ">= X" (allows any future breaking release) to standard SemVer caret bounds.

v0.4 → v0.5

Function renames

Old names still work but emit deprecation warnings under --depwarn=yes (which Pkg.test() enables).

Field renames

Old field names still work via a getproperty override and will continue to work for the foreseeable future.