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ghutchis committed Feb 10, 2024
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2 changes: 1 addition & 1 deletion .buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
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config: 31f0cba6921191f5f1e376839e817b73
tags: 645f666f9bcd5a90fca523b33c5a78b7
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# Release Notes v1.95.0

Aug 16, 2021
16 Aug 2021

## Changes

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# 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.

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# Release Notes v1.96.0

June 2, 2022
2 June 2022

## Changes

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# 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.
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# Release Notes v1.98.0

26 October 2023

## 🌟 Highlights (tldr)

- Integration with 3Dconnexion input devices on Mac and Windows
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(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.

## 🐛 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

## 📚 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 Díaz-Moscoso and Martin Slavík
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(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

## 🐛 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" ⇒ "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

## 🚀 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

## 📚 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 Díaz-Moscoso, Eisuke Kawashima, Ivanushka, LibreTranslate, Remus-Gabriel Chelu, Weblate Translation Memory and gallegonovato
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