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| 1 | +# Created with YamlCreate.ps1 v2.4.6 $debug=NVS1.CRLF.7-5-2.Win32NT |
| 2 | +# yaml-language-server: $schema=https://aka.ms/winget-manifest.defaultLocale.1.10.0.schema.json |
| 3 | + |
| 4 | +PackageIdentifier: Avogadro.Avogadro.2 |
| 5 | +PackageVersion: 1.100.0 |
| 6 | +PackageLocale: en-US |
| 7 | +Publisher: https://avogadro.cc/ |
| 8 | +PublisherUrl: https://avogadro.cc/ |
| 9 | +PublisherSupportUrl: https://two.avogadro.cc/contrib/ |
| 10 | +# PrivacyUrl: |
| 11 | +# Author: |
| 12 | +PackageName: Avogadro2 |
| 13 | +PackageUrl: https://two.avogadro.cc/ |
| 14 | +License: BSD-3-Clause |
| 15 | +LicenseUrl: https://github.com/OpenChemistry/avogadrolibs/blob/HEAD/LICENSE |
| 16 | +Copyright: Copyright (c) 2011-2025, Kitware, Inc. |
| 17 | +# CopyrightUrl: |
| 18 | +ShortDescription: A free and open source molecular editor and visualization tool. |
| 19 | +Description: |- |
| 20 | + Avogadro is an advanced free and open source molecular editor and visualization tool. |
| 21 | + It is highly capable and designed for use in computational chemistry, molecular modeling, chemistry education, bioinformatics, materials science, and related areas. |
| 22 | + It offers flexible high-quality rendering, a modern UI with native styling, and a powerful plugin architecture. |
| 23 | + Avogadro is designed for cross-platform use and is fully supported on Windows, Linux, and macOS. |
| 24 | +# Moniker: |
| 25 | +Tags: |
| 26 | +- chemistry |
| 27 | +- molecular |
| 28 | +ReleaseNotes: |- |
| 29 | + 🌟 Highlights (tldr) |
| 30 | + - New rendering options, including depth-of-field blur and fog from @perminder-17 |
| 31 | + - Faster surface mesh generation using the flying edges algorithm @perminder-17 |
| 32 | + - Brought back the "molecular orbitals" panel @ghutchis |
| 33 | + - Support for translucent balls-and-sticks, van der Waals spheres, and licorice rendering including per-layer customization @ghutchis |
| 34 | + - New, improved Flatpak package from @matterhorn103 including support for ARM |
| 35 | + - New conformer properties window @ghutchis |
| 36 | + - New improved molecular properties window, including charge and spin multiplicity, HOMO and LUMO energies, total energies and other properties (depending on file format) @ghutchis |
| 37 | + - Many more properties parsed from ORCA output files including Hirshfeld, MBIS, and CHELPG charges @ghutchis |
| 38 | + - Code signing on Windows to minimize Defender warnings @ghutchis thanks to SignPath |
| 39 | + - Support for latest Qt6 on Linux @matterhorn103 |
| 40 | + ✨ Features |
| 41 | + - Improved spectra plots, including NMR, UV and CD spectra (#1874) |
| 42 | + - Add support for reading and rendering DNA / RNA backbones (#1831) |
| 43 | + - Improve python selection dialog (#1844) |
| 44 | + - Calculate and render dipole moments |
| 45 | + - Edit molecule name, charge, and spin in properties (#1810) |
| 46 | + - Improve manipulate dialog - rotate around origin, molecule center, selection center (#1774) |
| 47 | + - Update the template tool to place ligands or functional groups (#1777) |
| 48 | + - Support for additional secondary structures (3-10 and pi helix) @TactfulDeity (#1746) |
| 49 | + - Implement g orbitals (#1826) |
| 50 | + - cp2kinput improvements @e-kwsm (#1702) |
| 51 | + - Add support to render atomic partial charge labels (#1726) |
| 52 | + - Add support to render bond lengths (#1871) |
| 53 | + - Add HOMO and LUMO energies to molecular properties (#1803) |
| 54 | + - Add Shortcut Keys to navigate/modify tools (Issue #1794) @Milziade (#1807) |
| 55 | + - Add "change elements" dialog (#1863) |
| 56 | + - Editing molecular charge / spin => input generators and plugins |
| 57 | + 📄 File Format Improvements: |
| 58 | + - Parse inputParameters if present in cjson (#1849) |
| 59 | + - Read radicals from SDF / Molfile (#1848) |
| 60 | + - Parse more MOPAC aux properties including coordinates (#1843) |
| 61 | + - Parse CHELPG charges from ORCA output too (#1829) |
| 62 | + - Export to XYZ format with 10 decimal precision as per forum debate (#1824) |
| 63 | + - Read MBIS charges from ORCA output (#1823) |
| 64 | + - Read multiple ORCA coordinate sets (#1808) |
| 65 | + - Parse NMR spectra from ORCA (#1799) |
| 66 | + - Parse ORCA electronic spectra (#1797) |
| 67 | + - Add basic support for v3000 molfiles, including for large molecules (#1765) |
| 68 | + - Small patch to parsing XYZ trajectories to handle ORCA 6 separators (#1705) |
| 69 | + - Add support for reading and writing atom force vectors (#1674) |
| 70 | + - Support reading files in UTF-16 format |
| 71 | + 🐛 Bug Fixes |
| 72 | + - Allow surface generation to be cancelled (#1894) |
| 73 | + - Add progress bar for optimizations, including cancel (#1893) |
| 74 | + - Switch text rendering to use interpolation (#1917) |
| 75 | + - Fix code for haptic ligands. Pick the furthest dummy to attach (#1916) |
| 76 | + - Only enable the PQR search command if the site is reachable (#1892) |
| 77 | + - Tweak the centroid and center-of-mass commands (#1891) |
| 78 | + - Fix manipulate and label tools to rotate by default (#1861) |
| 79 | + - Fix right-click to delete a hydrogen and adjusting after deleting a bond (#1896) |
| 80 | + - Copy bonds and bond orders when generating super cells (#1898) |
| 81 | + - Fix parsing molecular orbital coefficients in some ORCA output files (#1899) |
| 82 | + - Handle upper-case [ATOMS] line in Molden files from Cfour (#1785) |
| 83 | + - Fix plugin downloader @matterhorn103 (#1767) |
| 84 | + - Prevent a possible unhandled exception from parsing JSON (#1742) |
| 85 | + - Fix crash when creating ligands from the clipboard -- off-by-one bug (#1739) |
| 86 | + - Ensure BABEL_LIBDIR and BABEL_DATADIR are set properly on Mac (#1736) |
| 87 | + - Fix XYZ trajectories - prevent final frame with 0,0,0 coords (#1720) |
| 88 | + - Make sure the measure tool has a good contrast with background color (#1718) |
| 89 | + - Switch import format for Open Babel to CJSON if supported (#1707) |
| 90 | + - Fix perception of amide nitrogens - should be sp2-like (#1652) |
| 91 | + - Default tool wasn't set properly, so rotations, etc. ignored (#1647) |
| 92 | + - Add more error checking for Fetch PDB (#1646) |
| 93 | + - Fix bug reported in #1637 with mis-parsing selenium atoms in PDB (#1643) |
| 94 | + - Ask before re-perceiving a space group (#1639) |
| 95 | + - Switch back to importing from PDB using PDB instead of MMTF format (#1642) |
| 96 | + - Fix crash with short TER record (#1640) |
| 97 | + - Fix crash when reading cjson with invalid layer data (#1636) |
| 98 | + - Fixed Select bugs reported on forum (#1625) |
| 99 | + - Fix crash from centroids with empty molecule (#1624) |
| 100 | + - Fix crash at startup when opening a file from command-line (#1621) |
| 101 | + - Fix drag-to-install for scripts, esp. energy calculators |
| 102 | + - App crashes when clicking "Optimize Geometry" without any atom @perminder-17 (#1661) |
| 103 | + - Clarify line width / size in spectra dialog (#1678) |
| 104 | + - Add double-check for addEdge to prevent potential crash (#1704) |
| 105 | + - Ensure "split" buttons don't create a transparent background |
| 106 | + - Use QDesktopServices on Linux too with Qt 6, which fixes opening URLs @matterhorn103 |
| 107 | + - Update desktop file name in QApplication code @matterhorn103 |
| 108 | + - Update the newer compilation guide @nbehrnd |
| 109 | + - Export icons according to XDG icon spec on unix @matterhorn103 |
| 110 | + - Use name according to the XDG standard, harmonize metadata with flatpak @matterhorn103 |
| 111 | + - Make sure to create directories for drag-and-drop install of Python scripts |
| 112 | + - Tweak the text and tooltips in the rendering dialog |
| 113 | + - Fix crash when no selection is made when saving files |
| 114 | + 🚀 Performance Improvements |
| 115 | + - Use flying edges for mesh generation @perminder-17 (#1741) |
| 116 | + - When possible, load Python script names from cache (#1830) |
| 117 | + - Turn off default depth blur, shadows, edge for speed (#1728) |
| 118 | + 🧰 Maintenance & Build Improvements |
| 119 | + - Updated tests to Qt6 @peach280 (#1941) |
| 120 | + - Explicitly use signed char in meshgenerator to avoid narrowing error on ARM @matterhorn103 (#1842) |
| 121 | + - Fix residue not initializing id in default constructor (#1786) |
| 122 | + - ENH/BUG: Code Clean Up, Optimization, Documentation @TactfulDeity (#1779) |
| 123 | + - Add flatpak workflow for GitHub Actions @matterhorn103 (#1772) |
| 124 | + - Update to latest Qt patch version and install-qt-action @matterhorn103 (#1841) |
| 125 | + - Set a project-wide variable for molecule data dir AvogadroLibs_SOURCE… (#1851) |
| 126 | + - Unbundle all charge and forcefield scripts (#1832) |
| 127 | + - Update comment headers to new format (missed some in prev effort) (#1828) |
| 128 | + - Use release certificate signing on Windows (#1821) |
| 129 | + - Bumping to Qt 6.8 (latest LTS) for Mac and Windows builds (#1751) |
| 130 | + - Switch AppImage build to use the new linuxdeploy tool (#1775) |
| 131 | + - Further fixes for Qt6 @matterhorn103 (#1713) |
| 132 | + - Fix building Qt Plugins without spglib (USE_SPGLIB=OFF) @MehdiChinoune (#1671) |
| 133 | + - Cmake: Remove custom Find<Package>.cmake modules @LecrisUT (#1585) |
| 134 | + - Fix wrong variable name @antonio-rojas (#1612) |
| 135 | + - Fix windows debug log |
| 136 | + 📚 Translations |
| 137 | + - Remove many incorrect "fuzzy" translations @e-kwsm |
| 138 | + - Fix a few ellipsis inconsistencies @matterhorn103 (#1771) |
| 139 | + - chore: put space after period @e-kwsm (#1697) |
| 140 | + - Automated translation updates @github-actions |
| 141 | + - Translations update from Hosted Weblate @weblate |
| 142 | + Credits |
| 143 | + Thanks to many contributors, including: @Cartrigger, @LecrisUT, @MehdiChinoune, @Milziade, @NorwayFun, @RickyLam11, @SantosSi, @TactfulDeity, @TamilNeram, @ZhangHMDS, @alexrsoares, @andibing, @antonio-rojas, @dependabot, @e-kwsm, @ghutchis, @github-actions, @matterhorn103, @milotype, @nbehrnd, @ostriz2, @ovari, @peach280, @perminder-17, @rezaalmanda, @secretkontributer, @simmon-nplob, @snowcliffx, @tacitcoast, @weblate, @ykertytsky, @zhangtengshuo, Eisuke Kawashima, KeysBits, LibreTranslate, Remus-Gabriel Chelu, Weblate Translation Memory, fox and gallegonovato |
| 144 | +ReleaseNotesUrl: https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.100.0 |
| 145 | +# PurchaseUrl: |
| 146 | +# InstallationNotes: |
| 147 | +Documentations: |
| 148 | +- DocumentLabel: Guide |
| 149 | + DocumentUrl: https://two.avogadro.cc/docs/ |
| 150 | +ManifestType: defaultLocale |
| 151 | +ManifestVersion: 1.10.0 |
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