From 0ce51144e734a188ca770d03e32eb09f21445124 Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Sat, 10 Feb 2024 12:45:42 -0500 Subject: [PATCH] Update for 1.99 release including some release note tweaks --- source/conf.py | 4 +- source/install/versions/v195.md | 2 +- source/install/versions/v1951.md | 2 +- source/install/versions/v196.md | 2 +- source/install/versions/v197.md | 2 +- source/install/versions/v198.md | 2 + source/install/versions/v1981.md | 31 +++++++++ source/install/versions/v199.md | 112 +++++++++++++++++++++++++++++++ 8 files changed, 151 insertions(+), 6 deletions(-) create mode 100644 source/install/versions/v1981.md create mode 100644 source/install/versions/v199.md diff --git a/source/conf.py b/source/conf.py index 724b9f02..2b624c69 100644 --- a/source/conf.py +++ b/source/conf.py @@ -25,7 +25,7 @@ response = requests.get("https://api.github.com/repos/openchemistry/avogadrolibs/releases/latest") release = response.json()['tag_name'] except requests.exceptions.ConnectionError: - release = "1.97.0" + release = "1.99.0" version = release year = date.today().year @@ -153,7 +153,7 @@ #'index': [] } -html_logo = '_images/avogadro2.png' +html_logo = '_static/avogadro2.png' # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, diff --git a/source/install/versions/v195.md b/source/install/versions/v195.md index b018e8bb..84200f14 100644 --- a/source/install/versions/v195.md +++ b/source/install/versions/v195.md @@ -2,7 +2,7 @@ # Release Notes v1.95.0 -Aug 16, 2021 +16 Aug 2021 ## Changes diff --git a/source/install/versions/v1951.md b/source/install/versions/v1951.md index 1d9ac6bb..b91a8ea9 100644 --- a/source/install/versions/v1951.md +++ b/source/install/versions/v1951.md @@ -2,7 +2,7 @@ # Release Notes v1.95.1 -Aug 26, 2021 +26 August 2021 This release fixes several bugs in the recent [1.95.0 release](#v195) and is recommended for all users. diff --git a/source/install/versions/v196.md b/source/install/versions/v196.md index 7a7c6782..bd0b7642 100644 --- a/source/install/versions/v196.md +++ b/source/install/versions/v196.md @@ -2,7 +2,7 @@ # Release Notes v1.96.0 -June 2, 2022 +2 June 2022 ## Changes diff --git a/source/install/versions/v197.md b/source/install/versions/v197.md index 0e7eed6f..686fb07e 100644 --- a/source/install/versions/v197.md +++ b/source/install/versions/v197.md @@ -2,7 +2,7 @@ # Release Notes v1.97.0 -Jul 21, 2022 +21 July 2022 We are pleased to announce the latest release of Avogadro, including piles of bug fixes and many feature enhancements, including contributions from @aerkiaga as part of Google Summer of Code. Thanks to many for suggestions, bug reports, and discussions. diff --git a/source/install/versions/v198.md b/source/install/versions/v198.md index 9979b73d..8c1c1f95 100644 --- a/source/install/versions/v198.md +++ b/source/install/versions/v198.md @@ -2,6 +2,8 @@ # Release Notes v1.98.0 +26 October 2023 + ## 🌟 Highlights (tldr) - Integration with 3Dconnexion input devices on Mac and Windows diff --git a/source/install/versions/v1981.md b/source/install/versions/v1981.md new file mode 100644 index 00000000..a2b6efb7 --- /dev/null +++ b/source/install/versions/v1981.md @@ -0,0 +1,31 @@ +(v1981)= + +# Release Notes v1.98.1 + +2 November 2023 + +This is a bug-fix release, particularly for Windows users, removing a filename filter that affected opening and saving files. + +This also includes the openbabel-3.dll which was left out of Windows releases. + +## πŸ› Bug Fixes + +- Make sure to grab openbabel*.dll on Windows package @ghutchis +- Migrated typedefs and changed const to constexpr @Atharva-Kanherkar +- Fix Python module install dir @antonio-rojas +- Revert validation of filenames. @ghutchis +- Parsing orca output would crash when swapping orbitals @ghutchis + +## 🧰 Maintenance + +- Add workflow concurrency - should stop builds during quick changes @ghutchis +- vtk: Add missing OpenGL link target @antonio-rojas + +## πŸ“š Translations + +- Translations update from Hosted Weblate @weblate +- Automated translation updates @github-actions + +## Credits + +Thanks to many contributors, including: @Atharva-Kanherkar, @antonio-rojas, @atharrrva15, @ghutchis, @github-actions, @ovari, @weblate, Alejandro DΓ­az-Moscoso and Martin SlavΓ­k diff --git a/source/install/versions/v199.md b/source/install/versions/v199.md new file mode 100644 index 00000000..73c6d59a --- /dev/null +++ b/source/install/versions/v199.md @@ -0,0 +1,112 @@ +(v199)= + +# Release Notes v1.99.0 + +10 February 2024 + +## 🌟 Highlights (tldr) + +- Further improvements to the new optimization framework, including default integrated Open Babel force fields (MMFF94, UFF, GAFF) +- New toolbar icons with light / dark theme from @matterhorn103 +- Significantly faster molecular and orbital surfaces +- Vibrational spectra plotting +- Support for installing Python packages with plugins via `pip` or `conda` +- Improved selection of `conda` environments +- Conformer search dialog through Open Babel +- Improved template tool for inserting ligands and functional groups + - Significant improvements from @nbehrnd for the ligand library +- Logging debugging / error messages to a file for Windows users + +## ✨ Features + +- Add optional energy / optimize code that links Open Babel @ghutchis +- Update tool plugins to set icon as light / dark theme @ghutchis +- Modern tool icons @matterhorn103 +- Add confirmation dialog to install with conda or pip @ghutchis +- Add support for first launch dialog and conda environments @ghutchis +- Add red = a, blue = b, green = c color axes for unit cells @ghutchis +- Vibrational spectra plot @ghutchis +- Add UniqueID atom label type @ghutchis +- Add ethylene, ethyne, and phosphate standard functional groups @ghutchis +- Improved python configure dialog @ghutchis +- Adding support for bond label in base classes and CJSON @ghutchis +- Add "…" indicator for display types with settings @ghutchis +- Split ligands and functional groups in the template tool @ghutchis +- Added copy and export feature to property tables @Surajjalpun2002 +- Add initial support for copy from tables @ghutchis +- Add conformer search box @ghutchis +- Add template library to insert ligands or functional groups @ghutchis (#1456) +- Add support for Hall number and space group to CJSON read/write @ghutchis (#1440) +- Add new MessagePack version of CJSON @ghutchis (#1452) +- Add a message handler to grab debug / warnings on Windows @ghutchis +- Save and load the camera modelView and projection matrix @ghutchis + +## πŸ› Bug Fixes + +- Fixed typo in setDefaultPythonInterpretor() @matterhorn103 (#1583) +- Fix Mac builds @ghutchis (#1522) +- Fix quantum surface max cutoff for diffuse functions @ghutchis (#1556) +- Change "Insert fragment" β‡’ "Insert molecule" by popular request @ghutchis (#1519) +- Fix parsing XYZ files with tabs between columns @ghutchis (#1513) +- Fix bug with incorrect Unicode characters added to labels @ghutchis (#1588) +- Fix for Wayland @matterhorn103 (#1577) +- Fixed crash with angle properties on an empty molecule @secretkontributer (#1566) +- Fix density color crash @ghutchis (#1537) +- Fix crash in forcefields - check if method is valid before using it @ghutchis (#1526) +- Fix for first item in ordered plugin dialog being empty @matterhorn103 (#1523) +- Fix crash with "copy as" and an empty molecule @ghutchis (#1521) +- Turn off Color Opacity Map unless a VTK widget is active @ghutchis (#1509) +- Make sure to automatically load the "Meshes" display type @ghutchis (#1508) +- If no partial charges are assigned, set them @ghutchis (#1502) +- Fix potential crashes in selection commands @ghutchis (#1499) +- Fix vibration animation @ghutchis (#1487) +- Generate the density matrix if needed for the electron density surface @ghutchis (#1482) +- Fix empty window showing up for commands without an option dialog @ghutchis (#1468) +- Save partial charges and properly read them from CJSON @ghutchis (#1467) +- Don't show PNG files in the filter dialog @ghutchis (#1462) +- Fix GFN-FF energy - redirect GFN-FF output through a hack @ghutchis (#1454) +- Fixup PDB reading with non-standard MD files (no element column) @ghutchis (#1450) +- Fix atomic numbers from Orca - it would read electrons not symbols @ghutchis (#1451) +- Fix linear molecular template @ghutchis (#1474) +- Avoid segfaulting while manipulating carbon bonds/hydrogens @Makiah (#1493) +- Reduce ambiguity of "Export" toolbar button @matterhorn103 (#442) +- Ensure that title bar correctly displays active molecule file @Makiah (#440) + +## 🐍 Scripting / Plugin Improvements + +- Allow scripts to add properties (orbitals, vibrations, cubes) @ghutchis +- Add support for navigator commands - rotate, translate, zoom @ghutchis +- Windows: Standardize plugin location based on forum feedback @ghutchis +- Add some additional Python classes including cjson and connect @ghutchis +- Always supply cjson to scripts @ghutchis +- If userOptions specifies an order, use that to sort the form @ghutchis +- Check script --menupath for {} priority numbers @ghutchis +- Add a "text" option for scripts to add text labels / help @ghutchis + +## πŸš€ Performance Improvements + +- Skip calculating orbital / surface points too far apart (e.g., negligible) @ghutchis + - Leads to 2-3x faster surface generation + +## 🧰 Builds / Maintenance + +- Package OpenSSL for Windows @ghutchis +- Update Eigen cmake header references @ghutchis (#1544) +- Add Qt6 build tests @ghutchis (#1547) +- Update to cibuildwheel for Python 3.12 @ghutchis (#1546) +- Fix include of avogadrocoreexport.h @ghutchis (#1504) +- Add specialization for char\* and MatrixXf types @ghutchis (#1494) +- Install ligand and functional group fragments @ghutchis (#1460) +- Make sure to copy libopenbabel on Mac for CPack @ghutchis + +## πŸ“š Translations + +- Correct typo @Acylation (#1553) +- Update Australian and Canadian localization from GB version @ghutchis (#1453) +- Translations update from Hosted Weblate @weblate +- Automated translation updates @github-actions +- Fix a few remaining cases of .. instead of ellipsis character @ghutchis (#1458) + +## Credits + +Thanks to many contributors, including: @Acylation, @Azaathooth, @IagoEmanuel15, @ImgBotApp, @Makiah, @NorwayFun, @Surajjalpun2002, @alchemistcai, @bitigchi, @dependabot, @dependabot[bot], @ghutchis, @github-actions, @hakkikonu, @imgbot, @imitrichev, @joerivan, @koenr, @matterhorn103, @nbehrnd, @ovari, @research11111, @secretkontributer, @tacitcoast, @weblate, Alejandro DΓ­az-Moscoso, Eisuke Kawashima, Ivanushka, LibreTranslate, Remus-Gabriel Chelu, Weblate Translation Memory and gallegonovato