changelog [Wiki]

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====== Changelog (Beta) ======

~~NOTOC~~

===== v2026.10.0 – 2026-10-18 =====

This big update focuses on polishing and optimizations for the upcoming (demo) release.

=== New ===

  * A basic measurement tool for distances, angles, and dihedral angles has been added.
  * A new ''General'' category in the ''Navigator'', together with new entry pages ''Styles'' and ''Unit Cell''.
  * Atoms and other objects can be copied and pasted via the clipboard.
  * Added a hotkey for the settings window (''Ctrl+,'').
  * Boxes now have vertices at the corners.
  * Bond and bond angle list can now be exported into LaTeX format.
  * Command line parameter ''--remove-desktop-entry'' to uninstall desktop entries (Linux).
  * d-spacing calculator in the ''Inspector'' of an Unit Cell.
  * Dialog windows ''Paste Special'' and ''Paste View Special'' with options.
  * Display the number of grid points in surface/electron density calculations.
  * Dynamic resize of the alpha buffer for transparency reduces the amount of VRAM.
  * ''Expand All of the Same Element'' in the right-click atom popup menu.
  * Global sliders for scaling of boxes, lines, and vectors in ''Styles''.
  * Global surface properties (iso-value, colors, opacity, bounding box) in ''Styles''.
  * Notification when no CShM reference data are available for a given coordination number.
  * Rendered images can automatically be cropped.
  * Shading (SSAO) settings can now be changed per structure.
  * Short table header variants for the atom, bond, and bond angle list.
  * Show estimates of VRAM usage and raw image size for image rendering.
  * Symmetry operations are now stored in shapeXT files.
  * Symmetry operation calculator in the ''Inspector'' of a symmetry operation.
  * Preview sizes can be adjusted via a right-click popup menu (small, medium, large).
  * Vector arrows now offer significantly more properties for visual customization.
  * Windows build is now digitally signed.

=== Changed ===

  * ''Copy View Special'' has been refactored to ''Paste View Special''.
  * Enabled PIE for the Linux version.
  * Faster loading time of larger files.
  * General overhaul of the user interface to ensure consistency.
  * Improved algorithm for clearing the alpha buffer.
  * Improved alpha buffer performance for GPUs that do not support atomic 64-bit operations.
  * Improved performance for calculating the electron density.
  * Improved performance for loading and saving larger shapeXT files.
  * Improved handling of PNGs with embedded structures.
  * Improved initial MSAA level and transparency buffer size for better out-of-box-experience on lower-end hardware.
  * Improved macOS system menu integration.
  * Improved SSAO for higher render performance and visual quality.
  * Improved the ''Add Vector'' dialog window.
  * Importing surface data deselects old objects and selects the imported objects.
  * Increased the default ZCW grid size to 12 (VSA).
  * Increased the number of hardware threads for font atlas generation.
  * Hotkey for ''Exit'' to ''Cmd+Q'' on macOS version.
  * Limit initial grid resolution for large unit cells in surface calculations.
  * Made the table header in the ''Navigator'' always visible.
  * Minor shader optimizations.
  * Moved background settings into the new ''Styles'' entry.
  * Moved BVS settings into the category Chemistry.
  * Only a single log file ''shapeXT.log'' is written.
  * Reduced default intensity of the hover and inspection colors.
  * Reduced default network timeout to 2s.
  * Reduced maximum edge radius for boxes to 0.5.
  * Renamed the ''Gallery'' window to ''Previews''.
  * Respect polyhedra vertices when the camera zoom is reset.
  * Slightly changed the default light settings.
  * Updated internally used libraries.

=== Fixed ===

  * Alignment of the structure preview in the image rendering dialog.
  * Atoms exhibited charge values of zero after loading a shapeXT file.
  * Boxes and surfaces could not be selected with a selection rect.
  * Calculated surface and electron density surfaces do not have a custom iso-value.
  * Cell shift issue when moving periodic atoms.
  * Center the view by middle-clicking on an non-centered vector arrow.
  * Vertex mesh for arrows had incorrect normals.
  * Desktop entry file could not be created if the parent folder did not exist (Linux).
  * Entry for the ''Metadata'' was missing in the ''Window'' menu.
  * Importing a structure via the ''--import-COD'' option was not working.
  * Initial UI window splitting on Linux with Wayland on the first launch. 
  * Issue with character encoding in the Windows file details for ''shapeXT.exe''.
  * LaTeX special characters were not escaped when exporting data from the Atom/Bond/Bond Angle lists.
  * Lines could not be moved.
  * Loading shapeXT structures with many bonds took a long time.
  * Missing visual updates for references axes in some cases.
  * Redundant Vulkan library was shipped on macOS.
  * Reference axes were not fully restored correctly from shapeXT files.
  * ''Reset Structure'' did not visually update everything.
  * Screen coordinates of reference axes were not correctly saved.
  * Some Vulkan synchronization warnings.
  * SSAO did not work at far distances in perspective projection.
  * The aspect ratio in rendered images was incorrect if the view had a different fixed aspect ratio.
  * The rotation of a structure did not stop when the zoom level was reset.
  * Vector arrows that were not centered could not be selected correctly with the mouse.
  * VSA was the focused property window on launch.
  * Wrong colors for lines after loading a shapeXT file.
  * Z-fighting of polyhedra that share an edge.
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===== 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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