changelog

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Changelog


v2026.03.2 – 2026-03-18

Added

  • Add Centroid from Selection (Periodic).
  • Check for FMA instruction sets (x86_64).
  • Fixed aspect ratio for views.
  • Improved general usage of SIMD instructions.
  • Reference axes can be added and moved.
  • PD gets updated when atoms are moved.
  • UTF-8 manifest (Windows).

Changed

  • Default lights.
  • Default atom radii (20% of vdW radii except H).
  • Default reference axes style.
  • Disabled low-memory mode.
  • Improved performance of bond determination.
  • Improved performance of growing a structure.
  • Improved performance of loading files.
  • Improved performance of reduce structure.
  • Improved performance of screen rect selections.
  • Improved performance of transparent objects.
  • Improved performance of undo/redo.
  • Improved SSAO quality.
  • Increased maximum object count from 1M to 16.7M.
  • Minimum font size for initial vector labels.

Fixed

  • Atoms on cell edges causing too many unit cell atoms.
  • Fix UTF-8 encoding issues (Windows).
  • Growing initial structure produced redundant atoms/bonds.
  • Load/save active view.
  • Reset zoom in perspective projection.
  • Thread-safe event handling.
  • Truncated decimals in special fractional coordinates.
  • Vulkan pipeline barrier.


v2026.03.1 – 2026-03-06

Added

  • Added more error messages for CIF parsing errors.
  • Added soft/hard limits for filling a cell range.
  • Create centroid dummy atom from selected atoms.
  • Create MIME-types for .sxt and .jsxt files (GNU/Linux).
  • Focus object with middle mouse button in atom/bond/angle list.
  • Toggling structures via Tab/Shift+Tab key.

Changed

  • Changed depth buffer to reverse-z direction.
  • Improved CIF parsing.
  • Improved initial structure (unit cell)
  • Improved lighting.
  • Improved reset zoom.
  • Improved performance of bond determination.
  • Improved performance of huge atom/bond/angle lists.
  • Naming convention for structures (FID.SID).
  • Reduced limits for surface repeating.
  • Reduced number of boost bindings.
  • Removed the plus icon (file bar).
  • Set minimum caption size for docked windows.

Fixed

  • Accuracy of the z-buffer in orthographic projection.
  • Crash when Navigator window got too small.
  • Freeze when loading .dsf/.diamdoc with special CP1252 characters.
  • Grow structure after structure reset.
  • Hide huge ellipsoids by default.
  • Invisible imported 3d surfaces.
  • Orientation of multiple bonds.
  • Stop camera rotation when image (sequence) rendering.


v2026.03.0 – 2026-03-02

Added

  • A lot more background presets.
  • A lot more surface presets.
  • Descriptions for symmetry operations.
  • Dialog window to calculate surfaces (Properties→Calculate Surface).
  • Expand All Symmetry-Equivalent/Identical Copies.
  • New surface calculation types: vdW Surface, Contact Surface.
  • Preview of background presets.
  • Surface styles are read from config file (Config/Surfaces.toml).
  • Timing statistics on image sequence export.

Changed

  • Adjusted existing background presets.
  • Color gradient calculation for backgrounds.
  • Improved performance of surface calculations (not parallelized yet).
  • Preview of background presets.

Fixed

  • Bug in Vulkan initialization.
  • Loading/Saving non-orthogonal surface grid vectors.
  • Rendering of multiple bonds.
  • Resetting the zoom level when expanding an atomic coordination sphere.
  • UI theme issues.


v2026.02.2 – 2026-02-28

Added

  • Build→Remove All to remove all objects of a certain type.
  • More options in the image sequence export dialog.
  • Reset structure (Build→Reset Structure)
  • Two new UI themes (Steel, Steel Dark).
  • Tooltips in image sequence export dialog.

Changed

  • Improved initial camera.
  • Default UI themes (Default, Default Dark).
  • Draw unit cell atoms by default (CIF, SHELX).
  • Use nearest sampling for structures (Vulkan).

Fixed

  • Removed notification when simulated image sequence is cancelled.
  • Save settings in image sequence export (simulation).
  • Wrong color for sidebar background color.


v2026.02.1 – 2026-02-27

Added

  • Alternative selection color.
  • Export image sequences.
  • More options to add polyhedra via the atom popup menu.
  • Polyhedra can be moved on screen.
  • Polyhedra selection mode.
  • Presets for image sizes in image export dialog.
  • Select molecule(s).
  • Usage of much more SIMD instructions (x86_64).

Changed

  • Changed FXAA parameters.
  • Deactivated Vulkan validation layer by default.
  • Default selection mode (add).
  • Defined maximum rendered image size (can be adjusted in Config/Vulkan.toml).
  • Disabled a lot of debug messages.
  • Enabled FXAA + MSAA4 by default.
  • Improved file loading times.
  • Improved performance for coordinate transformations (SIMD).
  • Improved performance of bond determination (SIMD).
  • Improved initial camera (snapping of orientations).
  • Improved small GPU buffer updates (Vulkan).
  • Improved UI of dialog windows.
  • Increased maximum number of undo steps.
  • Increased step size for on-screen rotation (Ctrl+Shift+Left/Right)
  • Sidebar UI polishing.
  • Updated URL of the shapeXT Wiki.

Fixed

  • Ctrl+Shift+S does move the camera and saves the file.
  • CIF loading with missing columns in atom loop.
  • Cylinder mesh.
  • Export of huge images.
  • Gamma correction.
  • Incorrect size for polyhedron edges/nodes.
  • Detection of Wyckoff positions.
  • Respect alpha buffer limits.
  • Selection filters.
  • Tone mapping (Hable 2010).
  • Unnecessary buffer updates per frame when labels are shown.


v2026.02.0 – 2026-02-19

Added

  • Calculation of dipole moments.
  • Display of double and triple bonds.
  • Experimental void space calculation.
  • Label rotations.
  • Light positions can be edited.
  • Moving (multiple) atoms while respecting symmetry (experimental).
  • Set center of rotation dialog.
  • Support of implicit (attached) hydrogen atoms.
  • Thermal ellipsoids have now two colors (bright and dark objects).

Changed

  • COD structure import from self-hosted server.
  • Improved handling of hydrogen bonds.
  • Improved initial camera for non-periodic structures.
  • Improved reduce structure.
  • Improved SSAO.
  • Improved UI.
  • Improved viewport popup menu.
  • Merged atom styles.
  • mmCIF files are being detected (but is still unsupported).
  • Slightly larger spacing in main menu.
  • Parsing of CIFs for symmetry equivalent atoms.
  • Thermal ellipsoids are not shown for hydrogen atoms by default.
  • Updated to Qt v6.9.3.

Fixed

  • Camera position after filling a supercell.
  • Create OSD text label at right click position.
  • COD structure import shows the total file size.
  • Displayed color of thermal ellipsoids.
  • Growing of DSF/Diamdoc structures.
  • Handling of symmetry operations in DSF/Diamdoc structures.
  • Loading of Uiso/Biso data (CIF) when no ADP type is given.
  • Vectors with direction (0, 0, -1).


v2026.01.0 – 2026-01-30

Added

  • Loading of Diamdoc files.
  • Loading of DSF files.
  • Loading/Saving of OSD drawings.
  • OSD drawings are now exported in image files.

Changed

  • Improved loading times of structures.
  • Improved start-up time when MSAA is activated.
  • Improved user feedback messages (delete empty selection, reset view/rotation/zoom).

Fixed

  • Broken labels after changing the MSAA level.
  • Convex hull calculation.
  • Detection of hydrogen bonds.
  • Detection of metallophilic interactions.
  • Disabled lighting for objects.
  • Orientation of thermal ellipsoids in triclinic and monoclinic systems.
  • Single-colored bond colors.
  • Transparent stripes in rendered images.


v2025.11.1 – 2025-11-26

Added

  • Export to 3D data formats (glTF, glB, USD, OBJ, PLY, STL).
  • Frustum culling in LOD compute shader.
  • Select atoms by SOF.

Changed

  • Default mesh sizes for atoms.
  • Far clipping plane.
  • Improved cylinder rendering.
  • Improved LOD shader.
  • Improved vertex mesh data.
  • Improved SSAO blurring compute shader.
  • Improved SSAO shader performance.
  • Index buffers now use 16-bit values instead of 32-bit.
  • Updated to Dear ImGui v1.92.5.
  • Updated to EnTT v3.16.0.
  • Updated to fmt v12.1.0.

Fixed

  • Handling of swapchain images when rendering was delayed.
  • Invisible OSD labels when loading a structure.
  • Use correct unit for bond labels.
  • Vulkan validation layer warnings.


v2025.11.0 – 2025-11-10

Added

  • Add polyhedra to selected atoms.
  • Bounding boxes for surfaces.
  • Changing views.
  • Custom colors for structure windows.
  • Cycle views.
  • Detection of metallophilic interactions.
  • Drawing on-screen.
  • Hybridization for atoms.
  • Introduced a spatial shift for labels.
  • More simulation types of color vision deficiencies.
  • New views can be added.
  • Reimplemented MSAA.
  • Updated to Dear ImGui v1.92.4.

Changed

  • Display menu overhaul.
  • Improved hydrogen bond detection.
  • Improved lighting and SSAO parameters.
  • Improved preview rendering strategy.
  • Improved some shader bindings.
  • Improved surface rendering (fp16 support).
  • Renamed “Cycle View” to “Cycle Alignment”.
  • Removed OpenFontIcons dependency.
  • Significantly improved rendering performance.
  • Views can have notes.

Fixed

  • Bug in hydrogen bond detection.
  • Cylinder mesh.
  • Labeling of hydrogen bonds.
  • Pasting UTF-8 characters.
  • Polyhedron edges can have a zero width (invisible).
  • SSAO for far distances in perspective view.
  • Swap chain recreation on Linux.
  • Thermal ellipsoid lines can have a zero width (invisible).
  • Warnings of the Vulkan validation layer.


v2025.09.0 – 2025-09-30

Added

  • Boxes can be created.
  • Calculation of atomic charges with QEq and QEq-H.
  • Feature “Add Polyhedra to Metal Centers”.
  • Labels (a/b/c) for the unit cell axes.
  • Show a hint when a structure is cached (COD import).
  • Tone Mapping support.
  • Unit cell (if present) is shown in the navigator.

Changed

  • Periodicity and unit cell box are now separated.
  • Updated to fmt v12.0.0.

Fixed

  • Display of non-Cartesian surface data.
  • Moved the “invisible icon” to the right due to overlap.
  • Some fixed dialog window sizes.
  • Undo remove periodicity.


v2025.08.0 – 2025-08-30

Added

  • Camera roll (horizontal/vertical).
  • Dialog when closing the app with unsaved changes.
  • Dialog when closing a structure with unsaved changes.
  • Select area button.

Changed

  • Improved sidebar.
  • Slight performance improvements of bond determination.
  • Updated to nlohmann/json v3.12.0.

Fixed

  • Convex hull algorithm.
  • List of recent files.
  • Pasting of line styles.


v2025.07.0 – 2025-07-28

Added

  • Alpha buffer size can be changed in the Config/Vulkan.toml config file.
  • Atom scaling factor can be changed.
  • Bond valence sum calculation.
  • Reducing structure and selections.
  • Rendering of labels.
  • Rendering of thermal ellipsoids.
  • Rendering of polyhedra.
  • Rendering of vectors.
  • Setting the alpha buffer size to zero completely disables transparency.
  • Structure-based scaling factors.
  • Structure properties can be edited in the Inspector.
  • Support for smaller geometry meshes (fp16).
  • Visible Solid Angle.

Changed

  • Apply the FixAMDSwitchableGraphics fix also to target platforms other than Windows.
  • Behavior when clicking on the background.
  • Enable half-precision vertex data by default when supported by the GPU.
  • Improved CShM algorithm.
  • Improved Distance List.
  • Improved FXAA quality.
  • Improved out-of-box experience.
  • Improved Powder Pattern.
  • Improved SSAO quality.
  • Improved UI (Inspector).
  • Improved UI (Structure View).
  • Increased render performance by approximately 10%.
  • FXAA configuration parameters.
  • Object selection behavior.
  • Optimized GLSL shaders.
  • Reduced mouse sensitivity for zooming.
  • Updated to Dear ImGui v1.91.9b.
  • Updated to fmt v11.1.4
  • Updated to Qt v6.9.0
  • Updated to VMA v3.3.0

Fixed

  • Asymmetric unit in the structure loader.
  • Slow window resizing on Linux (regression from v2025.02.4).
  • Vertices for JASPC-11 and JSPMC-12.


v2025.02.5 – 2025-02-27

Added

  • Inspecting view properties in the Inspector.
  • Selection mode and filter can be changed via the structure pop-up menu.
  • version.txt file to identify the current release.

Changed

  • Slightly improved object selection behavior.

Fixed

  • Vulkan device enumeration on Windows with an integrated AMD GPU and a dedicated NVIDIA GPU.


v2025.02.4 – 2025-02-26

Added

  • Command-line options for GPU selection (--dedicated-GPU, --integrated-GPU, --software-GPU).
  • Growing structure feedback.
  • macOS support (experimental).

Changed

  • Fatal error message when Vulkan device functions cannot be loaded.
  • Simplified printing of version data (--version).

Fixed

  • Crash in PXRD simulation when periodicity got removed and recovered again.
  • Enumeration of physical Vulkan devices.
  • Recovering unit cell data after undo.


v2025.02.3 – 2025-02-17

Fixed

  • Crash on Windows with multi-monitor setup.


v2025.02.2 – 2025-02-17

Fixed

  • shapeXT did not start due to vkEnumeratePhysicalDevices returning no devices.


v2025.02.1 – 2025-02-17

Fixed

  • Alignment of mouse action buttons.
  • shapeXT did not start due to vkEnumeratePhysicalDevices returning VK_INCOMPLETE.


v2025.02.0 – 2025-02-17

Added

  • 3d look for unit cells.
  • Better mouse navigation.
  • Command-line option for importing COD structures (--import-COD 1000000).
  • Detection of ray tracing support.
  • Only structures of the currently selected file can be displayed.

Changed

  • Avoid re-downloading of already downloaded COD structures.
  • Improved Hall symbol parsing (CIF).
  • Improved input handling system.
  • Improved metal–donor bond detection.
  • Improved symmetry operation parsing (CIF).
  • Reduced .jsxt file sizes by approximately 25%.
  • Updated to Dear ImGui v1.91.8.
  • Updated to ImPlot3D v0.2.
  • Updated to VMA v3.2.1.

Fixed

  • Crash when no views were defined in .sxt and .jsxt files.
  • Displayed unit cell origin can be moved.
  • Error message on first start on Windows.
  • Loading and parsing of CIFs.
  • Moving the origin of the displayed unit cell.
  • Undo action crashed the app when a periodic structure was loaded.


v2025.01.0 – 2025-01-27

Added

  • About window.
  • Bright UI theme.
  • Asymmetric unit (periodic structures).
  • Cycle view (Shortcut: V)
  • Improved structure handling (duplicate, import, remove).
  • Multiple structures per file.
  • Overlay progress bar when a structure is loaded or imported.
  • Reset view.
  • Rotation of structures in Cartesian reference frame.
  • Rotation of structures in crystallographic reference frame.
  • Spherical background gradient.
  • Symmetry operation list (periodic structures).
  • Threaded loading of structure files.
  • Toolbar with opened files.
  • UI theme support.
  • Unit cell atom list (periodic structures).
  • Van der Waals interactions.
  • WIP watermark.
  • Wyckoff positions.

Changed

  • Consider hyphens in bond list filter.
  • Default appearance of reference axes.
  • Default FOV.
  • Extended shapeXT file format.
  • Gallery improvements.
  • Improved background shader.
  • Improved CHN analysis.
  • Improved FXAA settings.
  • Improved main menu.
  • Improved parallelization for bond detection.
  • Improved SSAO shader.
  • Lines are rendered as 3d cylinders.
  • Message of the first run.
  • More intuitive behavior when clicking on “Negative Colors”.
  • Moved rotation into viewport taskbar.
  • Renamed “remarks” to “notes”.
  • Renamed window “Structures” to “Navigator”.
  • Structure categories overhaul.
  • Switched to the C++23 standard.
  • UI style overhaul (frame rounding).
  • Updated to ctre v3.9.0.
  • Updated to Dear ImGui v1.91.6.
  • Updated to toml++ v3.4.0.
  • Version naming scheme.
  • Visibility of entity types (atoms, bonds, etc.) is defined per structure.

Fixed

  • Crash when loading multiple files.
  • Error messages not showing up.
  • Hide fractional coordinates in non-periodic structures.
  • Image aspect masks (Vulkan).
  • Image rendering when viewport was re-opened.
  • Initial camera in the perspective projection.
  • Missing bond labels after fill.
  • Missing Qt icons (Linux).
  • Race condition when loading multiple files fixed.
  • Rendering bug with non-maximized structure windows when the main window was resized.
  • UTF-8 filenames (Windows).
  • Vulkan synchronization.


v0.5.7 – 2024-08-12

Added

  • Calculation of moment of inertia.
  • Check for online updates.
  • Copy images to clipboard.
  • Create desktop files (Linux only).
  • Embed structure data into PNG files.
  • Examples menu entry.
  • Gallery window.
  • Gamma correction.
  • Growing periodic structures.
  • Inspector window.
  • Import of volumetric data (CUBE, PLT, 3D).
  • License checks.
  • Loading structures.
  • More tooltips.
  • Reading CUBE, CIF, PowderCell, and SHELX files.
  • Preview generation.
  • Saving images.
  • Saving structures.
  • Screen Space Ambient Occlusion (SSAO).
  • Simulation of powder X-ray diffraction pattern.
  • Simulation of color vision deficiency.
  • SSAO levels.
  • Surface Rendering.
  • Surface Import.
  • Transparency support.
  • Undo/Redo actions.
  • User feedback.

Changed

  • Dynamic rendering in Vulkan backend.
  • Improved main menu and sidebar.
  • Improved illumination system.
  • Transformed some graphics shaders into compute shaders.
  • Unit cell can be hidden.
  • Updated to Dear ImGui v1.90.9.
  • Updated to EnTT v3.13.2.
  • Updated to fmt v11.0.1.
  • Updated to Qt v6.7.2

Fixed

  • Popup menu in viewports.
  • Use of 32-bit depth buffers.


v0.5.6 – 2023-09-21

Added

  • Automated build process for Windows and Linux.
  • Background color can be changed.
  • Camera view along crystallographic and Cartesian axes.
  • Check for AVX and AVX2 CPU instruction sets.
  • CHN analysis.
  • CShM data export (.csv, .tsv, .json)
  • Command line option to reset settings (–reset).
  • Command line options for logging ( –log-to-file, –log-to-stdout, –log-to-stderr).
  • Conditional rendering of viewports.
  • Console window.
  • Filling cell ranges.
  • Level of detail.
  • Objects can be hidden via the structure list.
  • On-screen notifications.
  • Periodicity can be removed.
  • Search filter in the structure list.
  • Structures can be closed and reopened via the menu.
  • Toolbar in viewport.

Changed

  • Coordinates are internally processed in double precision (64-bit)
  • Disabled the unimplemented buttons in the sidebar.
  • Disabled the watermark by default.
  • Folder names.
  • FPS display in the Vulkan statistics.
  • Improved CShM dialog.
  • Improved FXAA settings.
  • Improved structure list.
  • Multiple structures can be loaded and edited.
  • Order of some items in the main menu.
  • Removed frame rounding in most UI items.
  • Removed the old logging console window.

Fixed

  • Do not recalculate CShM every frame.
  • Error message when render graph creation failed.
  • Middle mouse button actions did not forward to ImGui.
  • Mouse selections in orthographic view (certain angles).


v0.5.5 – 2023-09-06

Added

  • Display of git revision.
  • Enable VK_EXT_line_rasterization if available.

Changed

  • Improved lighting shader.

Fixed

  • Display of fractional coordinates.
  • Vulkan start-up (obtaining vkGetInstanceProcAddr).


v0.5.4 – 2023-09-05

Added

  • Display of git revision.
  • Keyword EnableThreadedCommandBufferRecording in config/Vulkan.toml.
  • Keyword EnableVideoMemoryCheck in config/Vulkan.toml.
  • Keyword ProbeVulkanLibrary in config/Vulkan.toml.
  • Loading of COSMOS .coo files.
  • Low video memory check.
  • Unit cell drawing (only .coo files for now).

Changed

  • CShM and SymOps are build as shared libraries.
  • Decreased start-up time.
  • Disabled native Wayland support.
  • Improved mouse handling in scenes.
  • Improved object deletions.
  • Improved Vulkan error reporting.
  • Improved Vulkan start-up.
  • Renamed AdaptiveResize to EnableAdaptiveResize in config/Vulkan.toml.

Fixed

  • Deadlock due to non-detached worker threads in certain situations.
  • Orientation of timed rotations.


v0.5.3 – 2023-08-31

Added

  • Bonds can be added manually.
  • Fast approximate anti-aliasing (FXAA).
  • More specific Vulkan error messages during start-up.
  • Vulkan pipeline cache.
  • Wireframe mode.

Changed

  • Disabled SHAPEXT_DIR environment variable.
  • Refactoring of the internal Vulkan engine.
  • Removed unused Vulkan present queue.
  • Properties of file shapeXT.exe get updated now.

Fixed

  • Crash during (failed) Vulkan start-up with out-dated drivers.
  • Improved Vulkan start-up and related error messages.
  • Missing app icon (Wayland).
  • No rendering when the app is minimized.


v0.5.2 – 2023-08-26

Added

  • Adaptive resize of framebuffers (improves performance).
  • Additive selection when SHIFT is pressed.
  • CShM calculation.
  • Labels for atoms and bonds.
  • Loading of Turbomole coord files.
  • Reset rotations.
  • Restart app dialog.
  • UI scaling.

Changed

  • Reduced default level-of-detail (not implemented yet).

Fixed

  • Crash when tabbing out of an error message (Windows).
  • Framebuffer size mismatch.
  • High-DPI awareness.
  • Hotkeys not working properly.
  • Multi monitor support.
  • Non-modal dialog windows.
  • Reading .xyz files with a CR + LF line ending.
  • Vulkan engine shutdown.
  • Window resizing related deadlocks on Windows.


v0.5.1 – 2023-08-21

Added

  • App restart.
  • Basic determination of bonds.
  • Display quality can be changed.
  • Files can be loaded (.xyz yet only).
  • Files can be opened via the command line.
  • Initial camera improvements.
  • Lines can be selected.
  • List of recently opened files.
  • Middle mouse click on an object centers the view and rotation.
  • Mouse drop support of files.
  • Open button in the sidebar works.
  • Structure rotation.

Changed

  • Hide crosshair by default.
  • Increased item spacing in the main menu.
  • Refactoring of instance buffer handling.
  • Refactoring of the backend dispatcher.
  • Improved sidebar.

Fixed

  • Bug causing black scenes after changing settings.
  • Deadlock when minimizing/maximizing the window (Windows).
  • Default background color.
  • Flickering of the scene viewport when rapidly resized (Intel).
  • Low quality of watermark font.
  • Mouse cursor changes did not happen (Windows).
  • Mouse selections in perspective view.


v0.5.0 – 2023-08-01

Added

  • First internal pre-alpha release.

Changed

Fixed

  • changelog.1773848791.txt.gz
  • Last modified: 2026/03/18 15:46
  • by Michael Böhme