✨ Add fractional `coordinates` and `displacement` parameter commands#6

Merged

Baharis merged 9 commits intomasterfrom

Jun 12, 2025

Commits on Jun 12, 2025

:bug: Fix changed hikari interface `SymmOp` became `Operation` in v 0.3.2
Baharis
committed
:sparkles: Add instruction `coordinates` which yields selection's fractional coords
Baharis
committed
:test_tube: Add a failing test for overwritten coordinates in table to do in future
Baharis
committed
:sparkles: Add simple displacement readout (does not handle symmetry transformations)
Baharis
committed
:sparkles: Add instruction `displacement` which yields selection's Uiso and U** (1/2/3)
Baharis
committed
:white_check_mark: Add `displacement` test, modify the `ferrocene1.cif` to have simple Uisos
Baharis
committed
:white_check_mark: Fix broken `test_transformed_group` test which now looks only for `fract`
Baharis
committed
:memo: Add short README documentation for newly-added `coordinates` and `displacement`
Baharis
committed
:white_check_mark: Improve `displacement` test to also check for `_U**`, add these to `ferrocene2.cif`
Baharis
committed