Changelog for openbabel-debuginfo-3.1.1-lp160.1.8.x86_64.rpm :

* Tue Jul 18 2023 Andreas Schwab - Skip problematic tests and increase timeout on riscv64
* Fri Aug 26 2022 Antoine Belvire - Don\'t define %upstream version from %version: %upstream_version is used in Source tag and osc download service does not evaluate %() nor %{lua:} in Source tags for security reasons.- Drop entirely baselibs.conf: 32bit libraries seem unnecessary.
* Tue Aug 23 2022 Antoine Belvire - Remove libinchi0 from baselibs.conf: Bundled inchi is not built anymore.
* Sun Aug 14 2022 Antoine Belvire - Update to version 3.1.1:
* Fixes for packaging.
* No features or significant bug fixes were involved.- Changes from version 3.1.0:
* This version represents additional API and is backwards-compatible with the 3.0 release.
* For a full list of changes, see: https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob310.html- Changes from version 3.0.0:
* This release represents a major update and is strongly recommended for all users.
* It also removes deprecated components and breaks the API in a few places. For information on migrating from the previous version, please see: https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0
* A sample of major new features: + Code for handling implicit hydrogens and kekulization has been entirely replaced. As well as being accurate, the new approach is much faster. + Speed of reading and writing SMILES has been improved by more than 50-fold. + Removal of the old \'babel\' binary in favor of the newer \'obabel\' command-line tool. + New improved fragment-based 3D coordinate generation code. + New API for handling reactions stored as molecules (e.g. Reaction InChI, etc.). + New API for copying part of an OBMol as a substructure. + Support for Maestro file format.
* For a full list of changes, see: https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob300.html- Remove upstreamed patches:
* fix_narrowing.patch
* fix_yasara.patch- Add patches:
* openbabel-3.1.1-test-python3-escape-chars.patch: Fix python test failure (gh#openbabel/openbabel#2217).
* openbabel-3.1.1-test-python3-imports.patch: Fix ImportError in python tests (gh#openbabel/openbabel!2378).
* openbabel-3.1.1-version-number.patch: Fix version number.
* openbabel-3.1.1-gcc-12.patch: Fix build with GCC 12 (gh#openbabel/openbabel!2493).
* openbabel-3.1.1-wx-stl-compat.patch: Fix GUI build against wxWidgets compiled with STL (gh#openbabel/openbabel!2527).- Build against system\'s inchi library instead of the bundled one.- Add maeparser-devel as build dependency: Needed for Maestro support.- Update subpackages:
* Compile and package GUI.
* Move plugins from CLI package (i.e. main package) to library package: They should be available to other library clients without requiring the CLI tools.
* Move data files from CLI package to library package: Some are required by the library, some are required by its plugins, let\'s move everything to library package for now.- Drop __DATE__ and __TIME__ tweaks for reproducibility: These GCC macros now use SOURCE_DATE_EPOCH.- Enable tests.
* Mon Mar 30 2020 Martin Pluskal - Modernise spec file- Drop old conditionals- Use ninja as builder- Build only python3 bindings
* Wed May 16 2018 guillaume.gardetAATTopensuse.org- Backport https://github.com/openbabel/openbabel/commit/e26491
* fix_narrowing.patch- Backport https://github.com/openbabel/openbabel/commit/8d707b
* fix_yasara.patch
* Sun May 13 2018 wbauerAATTtmo.at- Don\'t delete command line tools, include them in the main package as with openbabel < 2.4- Pass -ULIB_INSTALL_DIR to unset this var, the %cmake macro sets it to %{_libdir} resulting in a duplicate /usr in the module search path which causes the plugins not to be found (boo#997190)
* Wed Feb 21 2018 wbauerAATTtmo.at- Provide/Obsolete libopenbabel-devel for compatibility
* Sun Feb 18 2018 jengelhAATTinai.de- Fix RPM groups. Update descriptions.
* Sat Feb 03 2018 wbauerAATTtmo.at- Force python2 by passing -DPYTHON_EXECUTABLE=%{_bindir}/python2 to cmake to fix build on Tumbleweed
* Mon Feb 06 2017 mailaenderAATTopensuse.org- build with wxWidgets support- add baselibs.conf- enable python support (for real now)- add libinchi0 and openbabel sub packages- correct the .so version suffix for libopenbabel- Drop openbabel-2.3.1-no-build-date.patch
* Sun Nov 20 2016 aloisioAATTgmx.com- Update to version 2.4.1, see https://sourceforge.net/projects/openbabel/files/openbabel/2.4.0 for changelog- Dropped cripple_source.sh- Replaced openbabel-2.2.3-no-build-date.patch with sed regex- Dropped build-checks.diff due to significant source changes- Dropped python-installdir.patch (included upstream)- Dropped openbabel-gcc5.patch (included upstream)
* Sun Jun 19 2016 schwabAATTsuse.de- openbabel-gcc6.patch: remove obsolete hunk
* Fri Jun 17 2016 martin.liskaAATTsuse.com- Fix errors seen by 02-check-gcc-output script.
* Thu Jun 16 2016 tchvatalAATTsuse.com- Version update to 2.3.2 and cripple the tarball
* various small bugfixes, the git is far away from this but upstream seems not to do releases
* Add patch to properly install bindings to right location: + python-installdir.patch
* Thu Jun 16 2016 mliskaAATTsuse.cz- Add patch to build with gcc6 openbabel-gcc6.patch
* Fri Jun 19 2015 dimstarAATTopensuse.org- Add openbabel-gcc5.patch: Fix build with gcc5.
* Mon Aug 05 2013 hrvoje.senjanAATTgmail.com- enable CMAKE_SKIP_INSTALL_RPATH option so RPATH is ommited from install tree
* Tue Nov 20 2012 nico.kruberAATTgmail.com- Fix the SLES build (%make_install is not expanded on SLES)
* Thu Apr 05 2012 cooloAATTsuse.com- add -32bit libs for avogadro
* Fri Mar 23 2012 dhallAATTwustl.edu- Add python bindings
* Tue Nov 29 2011 roAATTsuse.de- determine arch suffix from _lib macro
* Tue Oct 18 2011 dhallAATTwustl.edu- updated to OpenBabel 2.3.1
* Better support for unknown stereochemistry, including a \"wobbly\" bond in 2D depiction.
* Many fixes for rare bugs with stereochemical conversions, including unusual valences.
* Significantly improved 2D depiction code, improving performance and cis/trans stereochemical accuracy
* Added support for direct 2D depiction to PNG files using the Cairo library, if available.
* PNG files from Open Babel contain molecular information and can be read to give the MDL Molfile.
* SVG files with 2D depiction can now include a grid of molecules with embedded JavaScript to zoom and scroll.
* Molecular formulas now include the total charge (e.g., HCO2-)
* Added the EEM partial charge model from Bultinck, et. al.
* Fixed problems with FastSearch databases larger than 4GB, now checking for large files.
* Improved performance with force field minimization, particularly the UFF and GAFF methods.
* Several MMFF94 atom typing bugs fixed.
* Updated GAFF parameters from the AmberTools distribution.
* Improvements in 3D coordinate generation, particularly more accurate sp3 bond angles
* Fixed tests for auto-typing molecules with force fields when running through different isomers.
* Improvements in scripting bindings, particularly Python, Ruby, and Java
* Pybel now uses the built-in 2D depiction, and no longer needs OASA.
* Added initial support for MM3 atom typing with the Tinker package
* Significant bug fixes for the PDBQT format.
* Reading FASTA files can now generate 3D coordinates for single-stranded DNA in addition to the default double-strand.
* Support for reading/writing unit cell information from MOPAC files.
* Support for re-numbering SMILES by specifying the first and last atoms with -xf and -xl flags.
* Better support for InChI -> InChI key generation by direct conversion, rather than re-perception of the InChI.
* Fix for rare stack overflow crash in SMARTS perception.
* Improved UNIX man pages.
* Many bug fixes and small enhancements
* New File Formats
* Import and Export:
* Gromacs GRO
* Import:
* ABINIT
* XCrySDen XSF
* Export:
* InChI Key
* Sat Jun 18 2011 dhallAATTwustl.edu- use rpm %ifarch
* Fri Jun 17 2011 dhallAATTwustl.edu- Updated to OpenBabel 2.3.0
* Completely rewritten stereochemistry perception, including support for tetrahedral, square planar, and higher-order stereochemistry.
* Dramatically improved canonicalization algorithm (Note that in general, canonical SMILES have changed since the 2.2.x release.)
* 2D depiction, including SVG vector graphics generation using code from MCDL.
* New Spectrophore generation, contributed by Silicos NV.
* New ChargeMethod API including support for partial charge assignment from Gasteiger, MMFF94, QEq, QTPIE methods and plugin interface for adding more.
* Improved 3D coordinate generation.
* New conformer generation framework, including support for diverse conformer generation and genetic algorithm lowest-energy searching.
* Improved user documentation.
* Improved aromaticity / Kekule bond assignment.
* Improved unit test suite using the CMake-based CTest program.
* Improved support for crystallographic unit cells (e.g., in CIF format).
* Improved UFF force field method, including hypervalent 5, 6, 7 and higher coordination numbers.
* Support for the GAFF (Generalized Amber Force Field) method.
* Support for reading geometry optimizations as multiple conformers from Gaussian, GAMESS-US, and other quantum chemistry packages.
* Support for reading molecular orbital energies from quantum chemistry formats.
* Several memory leaks fixed.
* Fixed many compiler warnings.
* Fixed support for MinGW and Cygwin environments.
* Fixed bugs with Gaussian 09 output files.
* Latest released version of the InChI library (1.0.3) generating standard InChI.
* Many more bug fixes and small feature improvements.
* Mon Sep 13 2010 cristian.rodriguezAATTopensuse.org- Do not include build dates in binaries.
* Sat Sep 11 2010 alinm.elenaAATTgmail.com- added pkg-config to remove the error during the build
* Sat Sep 11 2010 alinm.elenaAATTgmail.com- Updated to OpenBabel 2.2.3
* Improved Java interface
* Many fixes to the fingerprint code
* Added support of the pH parameter to the GUI
* Several bug fixes and small enhancements-
* Sat Jul 25 2009 beineriAATTopensuse.org- update to OpenBabel 2.2.2:
* Fixed many stereochemistry errors when reading/writing SMILES.
* Significantly improved aromaticity and Kekule bond assignment.
* Improved 2D -> 3D coordinate generation
* Improved coordinate generation using --gen3d command-line operation
* Improved performance for coordinate generation.
* New --fillUC command-line operation for babel.
* Fixes to pH-dependent hydrogen addition.
* Added support for reading vibrational data from Molden, Molpro, and NWChem output files.
* Updated atomic radii from recent theoretical calculations.
* Fixed bug when reading gzip-compressed Mol2 or XML files.
* Close files after an error. Fixes a bug with Pybel where files would remain open.
* New File Formats Import & Export: - Molpro input and output. - VASP coordinate files (CONTCAR and POSCAR).- update to OpenBabel 2.2.1:
* Added support for MACCS fingerprints.
* Many fixes and enhancements to the force field code.
* Improved 3D coordinate generation, particularly with ring fragments.
* Fixed a variety of PDB import errors with atom types.
* Added support for reading charges and radii from PQR file formats.
* Added support for reading and writing unit cells in PDB formats.
* New \"output\" file format for taking generic \".out\", \".log\", and \".dat\" files and reading with appropriate file type based on contents.
* Added improved error handling/reporting when unable to load file formats.
* Improved CIF file format support.
* Generic \"output\" format for reading from quantum chemistry files.
* Tue Jul 22 2008 dmuellerAATTsuse.de- cripple tarball to remove binary dll\'s we don\'t need (bnc#411171)
* Sat Jul 19 2008 dmuellerAATTsuse.de- various fixes, fix library package name
* Wed Jul 09 2008 dmuellerAATTsuse.de- review last change
* Wed Jul 09 2008 cniehausAATTkde.org- update to OpenBabel 2.2.0:
* http://openbabel.org/wiki/Open_Babel_2.2.0
* Sun Oct 21 2007 dmuellerAATTsuse.de- gcc 4.3 fixes
* Mon Oct 08 2007 dmuellerAATTsuse.de- Initial package (2.1.1)