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 - dh...@wustl.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
+
+-------------------------------------------------------------------
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"...
Remember to have fun...
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