Hello community, here is the log from the commit of package openbabel for openSUSE:Factory checked in at Tue Oct 18 14:24:05 CEST 2011.
-------- --- openSUSE:Factory/openbabel/openbabel.changes 2011-09-23 02:15:11.000000000 +0200 +++ /mounts/work_src_done/STABLE/openbabel/openbabel.changes 2011-10-18 02:20:36.000000000 +0200 @@ -1,0 +2,38 @@ +Tue Oct 18 00:17:21 UTC 2011 - [email protected] + +- 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 + +------------------------------------------------------------------- calling whatdependson for head-i586 Old: ---- openbabel-2.3.0-crippled.tar.bz2 openbabel-2.3.0-no-build-date.patch New: ---- openbabel-2.3.1-crippled.tar.bz2 openbabel-2.3.1-no-build-date.patch ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ openbabel.spec ++++++ --- /var/tmp/diff_new_pack.QSV5u6/_old 2011-10-18 14:24:01.000000000 +0200 +++ /var/tmp/diff_new_pack.QSV5u6/_new 2011-10-18 14:24:01.000000000 +0200 @@ -18,17 +18,25 @@ Name: openbabel -Version: 2.3.0 +Version: 2.3.1 Release: 1 License: GPLv2 -BuildRoot: %{_tmppath}/%{name}-%{version}-build -BuildRequires: cmake gcc-c++ libxml2-devel pkg-config swig zlib-devel -Group: Development/Libraries/C and C++ Summary: Open Babel - The Open Source Chemistry Toolbox Url: http://openbabel.sourceforge.net/ -Source: %name-%version-crippled.tar.bz2 +Group: Development/Libraries/C and C++ +Source: %{name}-%{version}-crippled.tar.bz2 Source99: cripple_source.sh -Patch0: openbabel-2.3.0-no-build-date.patch +# PATCH-FIX-OPENSUSE -- No build date +Patch0: openbabel-2.3.1-no-build-date.patch +BuildRequires: cmake +BuildRequires: gcc-c++ +BuildRequires: libeigen2-devel +BuildRequires: pkg-config +BuildRequires: swig +BuildRequires: zlib-devel +BuildRequires: pkgconfig(cairo) +BuildRequires: pkgconfig(libxml-2.0) +BuildRoot: %{_tmppath}/%{name}-%{version}-build %description Open Babel is a chemical toolbox designed to speak the many languages @@ -36,14 +44,6 @@ to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. - - -Authors: --------- - Michael Banck - Geoff Hutchison - Chris Morley - %package -n libopenbabel4 License: GPLv2 Summary: Open Babel - The Open Source Chemistry Toolbox @@ -55,19 +55,11 @@ to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. - - -Authors: --------- - Michael Banck - Geoff Hutchison - Chris Morley - %package -n libopenbabel-devel License: GPLv2 Summary: Open Babel - The Open Source Chemistry Toolbox Group: Development/Libraries/C and C++ -Requires: libopenbabel4 = %version +Requires: libopenbabel4 = %{version} Requires: zlib-devel %description -n libopenbabel-devel @@ -76,16 +68,8 @@ to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. - - -Authors: --------- - Michael Banck - Geoff Hutchison - Chris Morley - %prep -%setup +%setup -q %patch0 %build @@ -93,7 +77,7 @@ %ifarch x86_64 %define libsuffix 64 %endif -cmake -DCMAKE_INSTALL_PREFIX=%{_prefix} -DLIB_SUFFIX=%libsuffix -DBUILD_ROOT=%{buildroot} . +cmake -DCMAKE_INSTALL_PREFIX=%{_prefix} -DLIB_SUFFIX=%libsuffix make %{?_smp_mflags} %install @@ -104,7 +88,7 @@ %postun -n libopenbabel4 -p /sbin/ldconfig %clean -%{__rm} -rf $RPM_BUILD_ROOT +rm -rf %{buildroot} %files %defattr(-,root,root,-) @@ -114,6 +98,7 @@ %{_mandir}/man1/* %{_bindir}/ob* %{_bindir}/babel +%{_libdir}/cmake/openbabel2/ %files -n libopenbabel4 %defattr(-,root,root,-) ++++++ openbabel-2.3.0-crippled.tar.bz2 -> openbabel-2.3.1-crippled.tar.bz2 ++++++ openSUSE:Factory/openbabel/openbabel-2.3.0-crippled.tar.bz2 /mounts/work_src_done/STABLE/openbabel/openbabel-2.3.1-crippled.tar.bz2 differ: char 11, line 1 ++++++ openbabel-2.3.0-no-build-date.patch -> openbabel-2.3.1-no-build-date.patch ++++++ --- openSUSE:Factory/openbabel/openbabel-2.3.0-no-build-date.patch 2011-09-23 02:15:11.000000000 +0200 +++ /mounts/work_src_done/STABLE/openbabel/openbabel-2.3.1-no-build-date.patch 2011-10-18 02:20:36.000000000 +0200 @@ -32,7 +32,7 @@ exit(0); } -@@ -402,8 +401,7 @@ +@@ -407,8 +406,7 @@ void usage() { continue with "q"... 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