changelog [Wiki]

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====== Changelog ======

~~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.

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===== 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.

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===== 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.

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===== 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.

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===== 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.

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===== 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).

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===== v2026.06.1 – 2026-06-20 =====

This release addresses a stability issue affecting Intel integrated graphics on Windows that caused shapeXT to crash on startup for these users.

=== Changed ===

  * Preferences are now preserved across updates. The settings will no longer reset after launching a new version.
  * When using "Select Molecule" (''Ctrl+M'') with nothing currently selected, the app will now automatically select the last focused molecule.

=== Fixed ===

  * Fixed a crash issue for users with Intel integrated GPUs on Windows.
  * Fixed an error where chemical bonds appeared incorrectly on Intel integrated GPUs.

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===== v2026.06.0 – 2026-06-16 =====

=== Added ===

  * Added customizable atom and bond visual styles.
  * Added support for dative (coordinate) bonds.
  * Bond list now supports filtering by bond type.
  * Bond angle measurements can now be copied to the clipboard for easy export.
  * Bond Valence Sum (BVS) calculations with user-defined reference parameters.
  * New settings dialog with a "Default View" configuration option.
  * New dialog for adding atom vectors.
  * Automatic calculation of estimated standard uncertainties (ESD) for unit cell volume.
  * Support for reading estimated standard deviations (e.s.d.) of cell parameters from CIF, SHELX, and DSF files.
  * Windows: Structure files can now be associated with shapeXT for seamless integration.

=== Changed ===
  * Dark mode is now the default UI theme.
  * Updated and reorganized example structure files.
  * Enhanced SSAO (ambient occlusion) rendering for smoother molecular surface shading.
  * Improved built-in updater.
  * Removed visual transitions during image sequence rendering for more accurate frame-by-frame output.
  * Background settings are now view-specific, allowing different backgrounds for each saved view.
  * Updated to Dear ImGui v1.92.8, ImPlot v1.1 WIP, and Qt 6.11.1.
  * macOS builds are now code-signed and notarized.
  * Refined layout and usability of the Hierarchy and Navigator panels.
  * Graphics initialization now properly synchronizes with the main window to prevent startup crashes.

=== Fixed ===

  * Bond angle list now updates in real time when structures change.
  * Fixed preview rendering to no longer display unwanted object outlines.
  * Resolved SSAO rendering artifacts (bright halos and incorrect dark shading).
  * Fixed loading of PNG files containing embedded molecular/crystal data.
  * Improved handling of non-periodic (finite) structures in COSMOS (.coo) files.
  * Fixed on-screen label rendering caused by depth buffer inversion.
  * Resolved transparency rendering issues on Intel Arc GPUs.
  * macOS builds now include MoltenVK to ensure reliable Vulkan support.
  * Fixed library path resolution (RPATH) for Linux distributions.

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