Changelog • crystract

crystract 1.0.2

Massive Speedup in Symmetry Operations: Symmetry equations are now compiled into vectorized R functions once per structure, eliminating the severe CPU bottleneck caused by repeated string parsing (eval(parse())).
“Fast Fail” CIF Validation: Implemented high-speed pre-flight checks using raw C-level string matching. Invalid or severely malformed CIF files are now rejected in milliseconds, skipping unnecessary and expensive full-table regex scans.
Optimized Extraction: Replaced multiple heavy regular expression searches with highly optimized exact string matching during the mandatory data extraction phase.

Batch Processing Memory Exhaustion Resolved: Fixed a critical issue in analyze_cif_files() where large datasets would crash R by attempting to load all structures into system RAM simultaneously. CIF files are now dynamically read from disk strictly within their specified chunk/batch size, ensuring stable memory footprints when processing tens of thousands of files.

CRAN release: 2026-05-28

Refactored internal CIF extraction logic to robustly check for multiple alternative CIF tags when parsing chemical formulas, structure types, and space group names/numbers.
Updated README installation instructions to include options for both stable (CRAN) and development (GitHub) releases.
Improved the package vignette by updating Wyckoff filtering examples (from 4a to 4d) and adding a new section demonstrating how experimental errors are extracted from CIF loops and propagated through calculations.

CRAN release: 2026-03-20