crystract 1.0.1
- 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.
crystract 1.0.0