Changelog

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Asymmetric Unit + Complete Fragments is now the new default for the initial structure (CIF/SHELX).
The handling of the initial asymmetric unit has been improved (a shift to [0; 1) isn't applied any longer).
The view is never adjusted when a single fragment is completed via an atom's popup menu.

An infinite loop in the CShM algorithm for an edge case.
Minimum and maximum bond length settings are now fully respected.
Removal of certain hydrogen bonds in some structures due to advanced angle checks.
Calculation mode could not be changed in the Calculate Electron Density dialog window when a selection existed.

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.