Avogadro 1.102

23 October 2025

🌟 Highlights (tldr)

• This release is intended as a final beta before a 2.0 stable release

• Add the popular auto optimize tool

• Updated charts, including spectra using the JKQtPlotter framework

• Both macOS and Windows releases have migrated to the new Qt6 framework

  • Windows releases are now offered in the Microsoft Store as well as signed MSIX packages

• Use pixi if available to install Python and plugins

• A pile of bug fixes, updated language translations, and more

✨ Features

• Add an “add molecule” + icon in the molecule list @Daniel-Aguila (#2285)

• Show frozen atoms or constrained bonds, atoms, torsions in the property views @ghutchis (#2279)

• Add UI support for freezing X, Y, Z axis @ghutchis (#2276)

• Update animation tool with start and end frames @ghutchis (#2058)

• Use JKQtPlotter for charts (e.g. spectra) @ghutchis (#2220)

  • Easier to save plots to graphics, SVG, or PDF including a preview

• Add wireframe style for surfaces @ghutchis (#2201)

• Add support for UFF optimization with unit cells

• Update the ORCA input generator with support for constraints and frozen XYZ atoms

🐛 Bug Fixes

• Make isoValue in Molecular Orbital window consistent with Surfaces dialog @Kcorbyerd (#2312)

• Fix selection of atoms in orthographic projection @ghutchis (#2294)

• Disable split view to prevent crashing @ghutchis (#2298)

• Fix several bugs with UFF angle gradients found with AutoOptimize (#2240)

• Don’t reset the camera when switching molecules @ghutchis (#629)

• Update the about dialog to handle light-dark themes @ghutchis (#624)

• Fix File → Close behavior  @Daniel-Aguila (#623)

• Fix installation of Python with pixi, repeatedly ask @ghutchis (#2290)

• Fix overly verbose MDL / SDF debug messages about M CHG, etc. @ghutchis (#2277)

• Fix #1965 - don’t create the progress box until needed @ghutchis (#2274)

• Fix crash with undo / redo from template tool @ghutchis (#2272)

• Fix the missing “close” icon for the molecule model @ghutchis (#2273)

• Fix possible crashes in cube generation due to mutex locking @ghutchis (#2267)

• Don’t start the forcefield setup at launch @ghutchis (#2258)

• Fix reading MO from Molden, including correct eV conversion @ghutchis (#2237)

• Ignore the Mutex when deleting Cubes @ghutchis (#2233)

• Read and write cube data and surfaces in cjson files @ghutchis (#2230)

• Make sure to read Mulliken partial charges from fchk files @ghutchis (#2231)

• fix(XYZ): fix parser of totalEnergy @e-kwsm (#2225)

• Fix reading open-shell ORCA calculations @ghutchis (#2223)

• Check SMILES and pop up a warning if there’s something wrong @ghutchis (#2206)

🚀 Performance Improvements

• Don’t start the forcefield setup at launch @ghutchis (#2258)

🧰 Maintenance

• Fix incorrect usage of .empty method when .clear() was intended @ghutchis (#2295)

• add Turbomole test and improve parser @e-kwsm (#2212)

• Fix QtTesting record scripts and playback @ghutchis (#625)

• Complete the AppxManifest @ghutchis (#615)

• Adapt Flatpak manifest for VTK->JKQtPlotter transition @matterhorn103 (#609)

• fix: explicitly include <cassert> @e-kwsm (#2288)

• Compress PNG files with ImageOptim @ghutchis (#2286)

• Add some very basic quantum IO unit tests @ghutchis (#2275)

• Add calc unit tests @ghutchis (#2269)

• Add a lot more unit cell tests @ghutchis (#2271)

• Make sure to codesign all components before notarizing @ghutchis (#2259)

• Add Qt6 packages for macOS and Windows @ghutchis (#2261, #2234)

• refactor(lexicalCast)!: use std::optional for return value @e-kwsm (#2232)

• build: update path to avogadrogenerators @e-kwsm (#2197)

• fix(Variant): remove unused char member from union, and add missing template specialization for char @e-kwsm (#2216)

• Use MACOS define instead of OSX (deprecated) @ghutchis (#2214)

• Create OSSF security scorecard.yml @ghutchis (#2209)

• Drop MMTF format test since it’s unsupported. @ghutchis (#2205)

• Use vcpkg to install eigen3 libarchive libxml2 and zlib @ghutchis (#2203)

• docs: fix -Wdocument @e-kwsm (#2198)

• Try using Windows vcpkg to install Eigen for Python builds @ghutchis (#2202)

• Fix minor warnings from render layout duplicate names

📚 Translations

• Translations updates from Hosted Weblate @weblate

• Automated translation updates @github-actions[bot]

Credits

Thanks to @Daniel-Aguila for their first contribution in this release!

Thanks to many contributors, including: @Daniel-Aguila, @NorwayFun, @andibing, @arifpedia, @dependabot[bot], @e-kwsm, @ghutchis, @Kcorbyerd, @maksim2005UKR, @matterhorn103, @milotype, @oersen, @tacitcoast, @weblate, David D, Eisuke Kawashima, Otto Myers, Remus-Gabriel Chelu, Weblate Translation Memory, dependabot[bot], github-actions[bot] and btbt_bt