Changelog

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.