🌟 Highlights (tldr)
- This release is intended to fix key problems with 1.100 on Windows (missing Open Babel) as well as on macOS 26 "Tahoe" (save dialogs)
- Should more easily find Python installs on Windows
- Added support for constraints for geometry optimizations
- Added an internal UFF implementation
- Tweaked the edit tool to adjust bond lengths when the bond order or element change via click
- A pile of bug fixes, updated language translations, and more
✨ Features
- Support for a WebMO plugin @ghutchis (#2172)
- Add a copy-as-xyz command @ghutchis (#2150)
- Add constraints to property tables & save with CJSON @ghutchis (#2118)
- Add constraints for geometry optimization @ghutchis (#2096)
- Switch template tool to use updated SVG images @ghutchis (#2075)
- Improve cp2kinput @e-kwsm (#2067)
- If a cube exists (e.g., read from a file), create a default mesh @ghutchis (#2053)
- Update the molecule UI list to include richtext formulas @ghutchis (#2028)
- Add an internal implementation of UFF @ghutchis (#1963)
- When click-to-edit bond order also adjust the bond length @ghutchis (#2012)
- When clicking to change an element, tweak the bond length too @ghutchis (#2011)
- Add more options to the GAMESS input file generator @JorgeG94 (#1986)
- Rename "Meshes" interface text to "Surfaces" @ghutchis (#2009)
- Fix reading Chemeleon exyz files with no quotes around the Lattice @ghutchis (#2001)
- Add support for "allxyz" from Orca - trajectory files @ghutchis (#1995)
- Rename Analysis menu to imperative Analyze to match others @matterhorn103 (#1978)
- Add mode numbers to Vibrational Modes table @jcerezochem (#1952)
- Recognize *.tmol as turbomole @e-kwsm (#2185)
- Recognize CONTCAR and *.vasp as VASP geometry files @e-kwsm (#2152)
- Switch molecule list to enable rich-text formulas
🐛 Bug Fixes
- Reject files with invalid cell matrix @e-kwsm (#2191)
- Try to fix extraction on Windows using tar.gz instead of zip @ghutchis (#2193)
- Tweaks to support field names from Psi4 fchk @ghutchis (#2186)
- Fix generic "archive warn" messages for the download window @ghutchis (#2183)
- Fix possible crashes reading PDB files with few residues @ghutchis (#2182)
- Add additional search paths for Python on Windows @ghutchis (#2179)
- Fix #2176 parsing files with ¹¹⁸Og and ¹¹⁹Uue @e-kwsm (#2177)
- Fix cml xmlns URI @e-kwsm (#2156)
- Fix nullptr dereference @e-kwsm (#2135)
- fix(templatetool): do not localize functional groups @e-kwsm (#2169)
- Export mol/sdf with proper header @ghutchis (#2133)
- fix(Unit Cell Editor): reject modification of cell and fractional matrices if singular @e-kwsm (#2094)
- chore(input): reduce singleStep @e-kwsm (#2093)
- Fix UFF analytical gradients @ghutchis (#2088)
- Fix some crashes exposed with fuzz testing @ghutchis (#2086)
- fix(wrapFractional): fix comparison @e-kwsm (#2080)
- Fix a bug when changing the bond order atoms wouldn't move properly @ghutchis (#2072)
- Fix crash on Linux when deleting non-hydrogen atoms @ghutchis (#2070)
- fix(cjson): fix properties parsing @e-kwsm (#2068)
- Make sure to save label options for atoms, bonds and residues @ghutchis (#2052)
- Fix bug with manual rotations around axes @ghutchis (#2016)
- Fix reading Gaussian cube - make sure to set origin correctly @ghutchis (#2000)
- Fix bug with Rename Elements window @pillose (#1989)
- Make sure to cancel "Insert SMILES" @ghutchis (#1969)
- Fix dark theme - make sure to use default text and document-close icons @ghutchis (#1967)
- Make sure to delete bonds even when "adjust hydrogens" is off @ghutchis (#1966)
- Make sure Gaussian fchk orbitals are read with eV energies @ghutchis (#1958)
- Harden file readers (from fuzz tests) @ghutchis (#1950)
- Fix minor warning about "undef" layer caused by QTAIM changes @ghutchis (#2023)
- Fix bug with fog not starting with the correct background color
- Add support for detecting theme change events - update tool icons
- When multiple files are dropped, make sure to queue them for reading
- Make sure to get the correct preferred language on Mac
- Ensure the display type list is sorted
🧰 Maintenance
- Update/correct/improve Linux metainfo, including release notes @matterhorn103
- Initial support for an isApplicable scene plugin method @ghutchis (#2029)
- refactor: use string literals @e-kwsm (#2141)
- Fix typos @e-kwsm (#2122)
- Add missing spaces, and remove trailing newlines and spaces before tabs @e-kwsm (#2101)
- style: remove redundant inline specifiers @e-kwsm (#2099)
- refactor: use std::clamp (C++17) @e-kwsm (#2100)
- Style: run clang-format @e-kwsm (#2065)
- Fixed [Build] link address @todbadrakh (#2031)
- refactor(FindOpenBabel3): improvement @e-kwsm (#2024)
- Re-enable CJSON conformer unit test @ghutchis (#2192)
- build(VTK): support VTK 9 @e-kwsm (#2161)
- fix(QtOpenGL): honor QT_VERSION @e-kwsm (#2154)
- refactor: avoid strncmp @e-kwsm (#2142)
- refactor: use hypot @e-kwsm (#2131)
- refactor: use std::exchange (C++14) @e-kwsm (#2130)
- Switch to using subdirectories in avogadrodata @ghutchis (#2085)
- fix override specification @e-kwsm (#2079)
- fix: fix test suite names @e-kwsm (#2078)
- chore: remove ENABLE_TRANSLATIONS that is no longer used @e-kwsm (#2077)
- Compress SVG icons using svgcleaner @ghutchis (#2074)
- Update GitHub builds with latest Windows and Qt versions @ghutchis (#2063)
- Fix ODR violations, move enums into class scope @PPN-SD (#2059)
- Bundle libssl and libcrypto with AppImage @matterhorn103 (#2061)
- Use system eigen when building for Linux (inc. AppImage) @ghutchis (#2054)
- Resolve compiler warnings: member initialisation, variable shadowing, fallthrough, and unused variables @rrsathe (#2038)
- Enable musl linux Python wheels @ghutchis (#2047)
- Update cibuildwheel @ghutchis (#2010)
- build: remove unused Qt5LinguistTools @e-kwsm (#2041)
- test: enable spacegrouptest only if USE_SPGLIB is true @e-kwsm (#2030)
- Update find_dependency calls for Qt6 @ghutchis (#2026)
- build: bump cmake_minimum_required @e-kwsm (#2022)
- Migrate QTAIM and Symmetry to Qt6 @ghutchis (#1998)
- Set USE_MMTF to OFF by default @matterhorn103 (#2005)
- build: replace FindPythonInterp with FindPython3 @e-kwsm (#1976)
- Update CJSON to use new .contains() syntax @ghutchis (#1947)
📚 Translations
- Automated translation updates @github-actions[bot]
- i18n: resolve conflict with weblate @e-kwsm (#2097)
- style(i18n): add --check=ellipsis-unicode for gettext and use unicode ellipsis @e-kwsm (#1977)
Credits
Thanks to many contributors, including: @CubeXtreme, @DGC0LS13, @JorgeG94, @Maetnicio, @NorwayFun, @PPN-SD, @Ricky-Tigg, @SantosSi, @TamilNeram, @Yeims20, @andibing, @dependabot[bot], @e-kwsm, @ghutchis, @jcerezochem, @jeannemfavret, @kuyoeku, @matterhorn103, @milotype, @nbehrnd, @pillose, @rrsathe, @snapper764, @stokito, @tacitcoast, @todbadrakh, @weblate, Alexandre R Soares, Eisuke Kawashima, Eric Remy, Hēphaïstos, LibreTranslate, Remus-Gabriel Chelu, Weblate Translation Memory, dependabot[bot], github-actions[bot], gmkeebiy, nicejammer, Илья Рябов and Максим Горпиніч