Changelog

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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).
Stabilized the camera view: the viewport 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).

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.