Differences

This shows you the differences between two versions of the page.

--- changelog [2026/06/20 10:22] – Michael Böhme
+++ changelog [2026/09/01 11:38] (current) – [v2026.08.0 – 2026-08-31] Michael Böhme
@@ Line 1: / Line 1: @@
 ====== Changelog ======
-~~NOTOC~~ \\
+~~NOTOC~~
+===== v2026.09.0 – 2026-09-01 =====
+This is a hot-fix release which fixes a regression that was introduced in ''v2026.08.0''.
+=== Changed ===
+  * Updated copyright message.
+=== Fixed ===
+  * Fixed an issue introduced in ''v2026.08.0'' which prevented files from being saved that did not previously exist.
+\\
+===== v2026.08.0 – 2026-08-31 =====
+=== New ===
+  * Added camera translation (linear movement) as a new animation type for image sequence exports.
+  * Added unit cell parameters and symmetry operations to the Inspector for easier structural analysis.
+  * Enhanced file integrity: shapeXT files now include unique identifiers and version tracking.
+=== Changed ===
+  * PXRD plot line colors now automatically adapt to the application theme.
+  * Refined the default angles for the scissoring animation in image sequence exports.
+=== Fixed ===
+  * Fixed an input conflict where keyboard commands would trigger in the structure view while a text field was focused.
+  * Fixed an issue where the ''Expand All Symmetry-Equivalent/Identical'' command failed to include the initially selected atom.
+  * Fixed a bug where the atom and bond lists failed to refresh correctly after a structure reset.
+  * Resolved a crash occurring at startup when a recent file was inaccessible due to system permission restrictions.
+  * Resolved a display issue where atoms in the asymmetric unit or unit cell would disappear if the first atom in the set was invalid.
+\\
+===== v2026.07.3 – 2026-07-26 =====
+This update focuses on UI refinement and workflow optimization, while resolving several inconsistencies.
+=== New ===
+  * Added a column to the atom list to display Wyckoff positions.
+  * Added a visual indicator to signal when the bond list is filtered by bond type.
+  * Added LaTeX export functionality for the atom list.
+  * Added tooltips for atoms and bonds within the atom list, bond list, and Navigator window.
+  * Atom tooltips now display anisotropic displacement parameter (ADP) data, where available.
+  * Bond tooltips now display the assigned bond type.
+  * Integrated missing keyboard shortcuts into the main menu.
+  * Introduced a ''Set View Direction'' dialog for camera orientation.
+  * Tooltips for atoms and bonds in the atom list, bond list, and the ''Navigator'' window.
+=== Changed ===
+  * Disabled camera adjustment during ''Expand Atoms'' when holding Ctrl to ensure consistency.
+  * Improved the formatting of atom and bond tooltips for better readability.
+  * Optimized the layout of the ''View'' context menu in the structure view.
+  * Set the default reference axes to display crystal coordinates.
+  * Updated the atom list to display non-normalized coordinates for the asymmetric unit.
+=== Fixed ===
+  * Corrected the sorting logic for the asymmetric unit and unit cell within the atom list.
+  * Fixed a bug where the selection box would incorrectly select the first entity in the structure (typically the reference axes).
+  * Fixed a rendering issue where labels and other objects failed to update after undo/redo operations.
+  * Resolved a conflict where redundant atom definitions in CIFs led to inconsistent structure growth.
+  * Resolved an issue where expanding a structure from an initial structure produced displaced atoms in specific scenarios.
+\\
+===== v2026.07.2 – 2026-07-18 =====
+This update improves the general workflow with chemical structures and fixes some inconsistencies.
+=== New ===
+  * Added a ''Remove All -> Weak Interactions'' command to specifically delete hydrogen bonds, van der Waals, and metallophilic interactions.
+  * Added an ''Apply'' button to the bond determination dialog; internal molecule definitions can now be updated too.
+  * Added descriptive tooltips and implemented previously missing shortcuts for mouse actions.
+  * Atom, bond, and bond angle lists now support both sorting and multi-selection.
+  * Bond determination parameters are now saved within ''shapeXT'' files, ensuring consistent settings across sessions.
+  * Electron density calculations can now be performed while excluding specific atoms.
+  * Introduced shortcut ''C'' to complete a structure.
+  * Surface calculations can be targeted to specific selected atoms or configured to exclude selected atoms.
+  * Users can now select or delete entire molecules by holding ''Ctrl'' while clicking on an individual atom or bond via the ''Select Objects'' and ''Delete Objects'' actions.
+=== Changed ===
+  * Adjusted default settings: Unit cell visualizers (box, arrows, and labels) are no longer created by default.
+  * Increased the default minimum bond length to 0.6 Å.
+  * Optimized GPU utilization in certain situations when managing multiple open structures.
+  * Updated the ''P'' shortcut to toggle the on-screen drawing tool (double-tap ''P'' to clear).
+=== Fixed ===
+  * Fixed a regression introduced in v2026.07.1 that caused the over-detection of hydrogen bonds.
+  * Fixed an issue where atoms were displaced due to internal coordinate snapping while growing periodic structures.
+  * Resolved an issue where dative bonds were incorrectly categorized as "custom" bonds in the bond list.
+\\
+===== v2026.07.1 – 2026-07-13 =====
+=== New ===
+  * Enhanced the ''Build → Determine Bonds...'' workflow by introducing a dedicated settings dialog.
+  * Implemented a ''Fill Asymmetric Unit'' command, allowing users to generate only the asymmetric unit.
+=== Changed ===
+  * Refined the handling of initial asymmetric units; coordinate shifts to the ''[0; 1)'' range are no longer applied automatically, ensuring better data consistency.
+  * Set ''Asymmetric Unit + Complete Fragments'' as the new default for initial structures (CIF/SHELX).
+  * The view no longer auto-adjusts when completing a single fragment via an atom's context menu.
+=== Fixed ===
+  * Corrected a bug where valid hydrogen bonds were being removed due to angle checks.
+  * Ensured that minimum and maximum bond length constraints are strictly enforced.
+  * Fixed an issue in the ''Calculate Electron Density'' dialog that prevented changing the calculation mode while atoms were selected.
+  * Resolved an issue where the CShM algorithm could hang on specific edge-case geometries.
+\\
+===== v2026.07.0 – 2026-07-11 =====
+This update introduces automated molecule detection and enhances the initial view configuration when loading new structures.
+=== New ===
+  * Implemented automated molecule detection.
+  * Molecules can now be selected or toggled (hidden/shown) via the Navigator window.
+  * Molecules/fragments can now be completed via ''Build -> Complete Fragments''.
+  * Specific molecules/fragments can now be completed via ''Complete Fragment'' (right click on an atom).
+  * Specific molecules/fragments can now be completed via the ''Expand Atoms'' mouse action by clicking on an atom while holding the ''Ctrl'' key.
+  * Added customization for initial structure visualization via ''Settings -> Default View''.
+  * Added support for selecting a fractional coordinate origin for periodic surface calculations.
+  * Added support for VASP file formats (POSCAR/CONTCAR).
+=== Changed ===
+  * Update notifications can now be dismissed using the ''Esc'' or ''Enter'' keys.
+=== Fixed ===
+  * Corrected aspect ratio scaling for structure preview renderings.
+  * Custom settings for bond detection have not always been applied.
+  * Fixed parsing of FVAR-based SOF (occupancy) values within the SHELX file format.
+  * Resolved an issue parsing floating-point values with leading '+' signs in input files (Linux).
+\\
 ===== v2026.06.1 – 2026-06-20 =====