Changelog

This is a hot-fix release which fixes a regression that was introduced in v2026.08.0.

• Updated copyright message.

• Fixed an issue introduced in v2026.08.0 which prevented files from being saved that did not previously exist.

• 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.

• PXRD plot line colors now automatically adapt to the application theme.
• Refined the default angles for the scissoring animation in image sequence exports.

• 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.

This update focuses on UI refinement and workflow optimization, while resolving several inconsistencies.

• 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.

• 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.

• 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.

This update improves the general workflow with chemical structures and fixes some inconsistencies.

• 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.

• 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 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.

• 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.

• 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.

• 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.

This update introduces automated molecule detection and enhances the initial view configuration when loading new structures.

• 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).

• Update notifications can now be dismissed using the Esc or Enter keys.

• 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).

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

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

• 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.

• 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.

• 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.