changelog

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changelog [2026/07/13 20:07] – [v2026.07.0 – 2026-07-11] Michael Böhmechangelog [2026/09/01 11:38] (current) – [v2026.08.0 – 2026-08-31] Michael Böhme
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 ~~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 ===== ===== v2026.07.1 – 2026-07-13 =====
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 === New === === New ===
  
-  * Enhanced the ''Build → Determine Bonds...'' workflow by introducing a dedicated settings interface.+  * 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.   * Implemented a ''Fill Asymmetric Unit'' command, allowing users to generate only the asymmetric unit.
  
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   * Refined the handling of initial asymmetric units; coordinate shifts to the ''[0; 1)'' range are no longer applied automatically, ensuring better data consistency.   * 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).   * Set ''Asymmetric Unit + Complete Fragments'' as the new default for initial structures (CIF/SHELX).
-  * Stabilized the camera view: the viewport no longer auto-adjusts when completing a single fragment via an atom's context menu.+  * The view no longer auto-adjusts when completing a single fragment via an atom's context menu.
  
 === Fixed === === Fixed ===
  • changelog.1783973257.txt.gz
  • Last modified: 2026/07/13 20:07
  • by Michael Böhme