[PyQuante/el6/master] Update to 1.6.4.

Sat Jan 22 20:57:58 UTC 2011

commit abdb75f8de86a03e609387432b57c04ec37905b2
Author: Jussi Lehtola <jussilehtola at fedoraproject.org>
Date:   Sat Jan 22 22:57:51 2011 +0200

    Update to 1.6.4.

 PyQuante-libint.patch |   31 +++++++++++++++
 PyQuante.spec         |   99 ++++++++++++++++++++++++++++++++++++++++---------
 sources               |    2 +-
 3 files changed, 113 insertions(+), 19 deletions(-)
---

diff --git a/PyQuante-libint.patch b/PyQuante-libint.patch
new file mode 100644
index 0000000..24f4dad
--- /dev/null
+++ b/PyQuante-libint.patch
@@ -0,0 +1,31 @@
+diff -up pyquante/setup.py.sharedlib pyquante/setup.py
+--- pyquante/setup.py.sharedlib	2010-11-03 20:41:09.000000000 +0200
++++ pyquante/setup.py	2010-11-03 20:53:02.178918470 +0200
+@@ -82,16 +82,7 @@ else:
+ 
+ if enable_libint:
+     # Libint Extension compilation stuff
+-    libint_static = [] # Libint object files
+-    for part in ["libint","libderiv","libr12"]:
+-        libint_static += glob.glob("libint-1.1.4/src/lib/%s/tmp/%s/.libs/*.o"%(part,part))
+-        
+-    # Error checking
+-    if libint_static == []:
+-        raise Exception("Object files not found, have you compiled libint with configure --enable-shared ?")
+-    
+-    # Preparing the extension
+-    libint_includes = ["libint-1.1.4/include/libint"] # Libint include dir
++    libint_includes = ["/usr/include/libint"] # Libint include dir
+     
+     lib_clibint =["Src/lib/clibint.c"] + lib_shell      # Thin libint wrapper (actually one function, shell_compute)
+     clibint_ext_src = ["Src/PyQuante/clibint.c"] + lib_clibint # Need to add libint_static when linking
+@@ -99,8 +90,7 @@ if enable_libint:
+     clibint_ext = Extension("PyQuante.clibint",
+                             clibint_ext_src,
+                             include_dirs = lib_includes + libint_includes ,
+-                            libraries = ["stdc++"],
+-                            extra_objects = libint_static)
++                            libraries = ["stdc++","int"])
+     ext_modules.append(clibint_ext)
+ 
+ 
diff --git a/PyQuante.spec b/PyQuante.spec
index c884166..ddcf6e9 100644
--- a/PyQuante.spec
+++ b/PyQuante.spec
@@ -1,8 +1,15 @@
+# Define python_sitearch macro
 %{!?python_sitearch: %global python_sitearch %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib(1)")}
 
+# we don't want to provide private python extension libs
+%{?filter_setup:
+%filter_provides_in %{python_sitearch}/.*\.so$ 
+%filter_setup
+}
+
 Name:		PyQuante
-Version:	1.6.3
-Release:	3%{?dist}
+Version:	1.6.4
+Release:	1%{?dist}
 Summary:	Python Quantum Chemistry
 Group:		Applications/Engineering
 License:	BSD
@@ -10,10 +17,15 @@ URL:		http://pyquante.sourceforge.net/
 Source0:	http://downloads.sourceforge.net/pyquante/%{name}-%{version}.tar.gz
 BuildRoot:	%{_tmppath}/%{name}-%{version}-%{release}-root-%(%{__id_u} -n)
 
+Patch0:		PyQuante-libint.patch
+
 BuildRequires:	python-devel
 BuildRequires:	python-setuptools
 BuildRequires:	numpy
+BuildRequires:	libint-devel
+
 Requires:	numpy
+Requires:	openbabel
 
 %description
 PyQuante is an open-source suite of programs for developing quantum chemistry
@@ -26,54 +38,105 @@ that), but rather to provide a well-engineered set of tools so that scientists
 can construct their own quantum chemistry programs without going through the
 tedium of having to write every low-level routine.
 
+You might want to install PyQuante-libint as well, which speeds up the
+calculation of two-electron integrals.
+
+%package libint
+Summary:	Libint integration to PyQuante
+Requires:	%{name} = %{version}-%{release}
+License:	GPLv2+
+
+%description libint
+This package contains integration of PyQuante with the libint library for
+computing two-electron integrals. It is much faster than the normal routines in
+PyQuante.
+
+
 %prep
 %setup -q
+%patch0 -p1 -b .sharedlib
+# Get rid of spurious attributes
+chmod 644 LICENSE Src/{cints.c,chgp.c,crys.c,crys.h}
+# Get rid of spurious files
+rm -rf Tests/.gdb_history
 
 %build
-%{__python} -c 'import setuptools; execfile("setup.py")' build
+python -c 'import setuptools; execfile("setup.py")' build --enable-libint
 
 %install
 rm -rf %{buildroot}
-%{__python} -c 'import setuptools; execfile("setup.py")' install --skip-build --root %{buildroot}
-mkdir -p %{buildroot}/%{_datadir}/%{name}
-cp -a Tests %{buildroot}/%{_datadir}/%{name}/
-
+python -c 'import setuptools; execfile("setup.py")' install --skip-build --root %{buildroot}
 
 %clean
 rm -rf %{buildroot}
 
+%check
+# Make tests able to find PyQuante
+libdir=`ls build/|grep lib`
+export PYTHONPATH=`pwd`/build/$libdir
+# Run tests
+cd Tests
+./runalltests.py 
+
 %files
 %defattr(-,root,root,-)
-%doc LICENSE README Doc/*
-%{python_sitearch}/*
-%{_datadir}/%{name}
+%doc LICENSE README
+%{python_sitearch}/%{name}/
+%{python_sitearch}/%{name}-%{version}-py*.egg-info
+# libint library goes into a different package due to different licensing
+%exclude %{python_sitearch}/%{name}/clibint.so
+
+%files libint
+%defattr(-,root,root,-)
+%{python_sitearch}/%{name}/clibint.so
 
 %changelog
-* Thu Dec 17 2009 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.3-3
+* Sat Jan 22 2011 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.4-1
+- Update to 1.6.4.
+- Drop tests from package, since they are run upon build.
+
+* Thu Dec 02 2010 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.3-7.174svn
+- Rebuild against libint, which was recompiled to support basis sets of
+  larger angular momentum.
+
+* Wed Dec 01 2010 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.3-6.174svn
+- Added Requires: openbabel.
+- Split libint library in a separate package due to the resulting binary
+  being GPLv2+ licensed.
+
+* Wed Nov 03 2010 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.3-5.174svn
+- Switch to using an SVN snapshot.
+- Build against libint.
+- Run tests.
+
+* Wed Jul 21 2010 David Malcolm <dmalcolm at redhat.com> - 1.6.3-4
+- Rebuilt for https://fedoraproject.org/wiki/Features/Python_2.7/MassRebuild
+
+* Thu Dec 17 2009 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.3-3
 - Fix FTBFS on Fedora 13.
 
 * Fri Jul 24 2009 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 1.6.3-2
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild
 
-* Wed Feb 25 2009 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.3-1
+* Wed Feb 25 2009 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.3-1
 - Update to 1.6.3 that fixes the rest of the rpmlint errors.
 
-* Wed Feb 25 2009 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.2-1
+* Wed Feb 25 2009 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.2-1
 - Fix source URL.
 - Update to 1.6.2 that removes the shebangs and removes the use of the with 
 keyword.
 
-* Tue Feb 24 2009 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.1-5
+* Tue Feb 24 2009 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.1-5
 - Add tests to %%{_datadir}/%%{name}.
 
-* Tue Feb 24 2009 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.1-4
+* Tue Feb 24 2009 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.1-4
 - Review fixes.
 
-* Fri Nov 21 2008 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.1-3
+* Fri Nov 21 2008 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.1-3
 - Fixed license tag.
 
-* Thu Nov 13 2008 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.1-2
+* Thu Nov 13 2008 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.1-2
 - Initial review fixes. 
 
-* Sun Oct 26 2008 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.6.1-1
+* Sun Oct 26 2008 Jussi Lehtola <jussilehtola at fedoraproject.org> - 1.6.1-1
 - First release.
diff --git a/sources b/sources
index ce1db03..be93283 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-5e44d1e67a4f62da69ade7e26e53ab7b  PyQuante-1.6.3.tar.gz
+01727ce8b5be0377e450112d30bbe403  PyQuante-1.6.4.tar.gz
