SPECS: mpqc.spec (NEW) - new

[qboosh]

Author: qboosh                       Date: Sun Jul 23 18:42:27 2006 GMT
Module: SPECS                         Tag: HEAD
---- Log message:
- new

---- Files affected:
SPECS:
   mpqc.spec (NONE -> 1.1)  (NEW)

---- Diffs:

================================================================
Index: SPECS/mpqc.spec
diff -u /dev/null SPECS/mpqc.spec:1.1
--- /dev/null	Sun Jul 23 20:42:27 2006
+++ SPECS/mpqc.spec	Sun Jul 23 20:42:22 2006
@@ -0,0 +1,154 @@
+# $Revision$, $Date$
+# TODO:
+# - mpi support
+# - inter-library linking (if possible at all - cross-dependencies?)
+Summary:	The Massively Parallel Quantum Chemistry Program
+Summary(pl):	Program do równoległych obliczeń z zakresu chemii kwantowej
+Name:		mpqc
+Version:	2.3.1
+Release:	1
+License:	LGPL/GPL (see LICENSE)
+Group:		Libraries
+Source0:	http://dl.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
+# Source0-md5:	2f9b4f7487387730d78066a53764f848
+URL:		http://www.mpqc.org/
+# -lsB_BLAS ?
+# cca-chem-config (http://www.cca-forum.org/~cca-chem/)
+# niama-config ??? not found by google
+# -lessl is preferred over -lblas? (then -lf77blas -latlas)
+BuildRequires:	blas-devel
+BuildRequires:	gcc-fortran
+BuildRequires:	lapack-devel
+BuildRequires:	libint-devel
+BuildRequires:	libstdc++-devel
+BuildRequires:	perl-base
+# check: flex >= 2.5.31, bison >= 1.24
+BuildRoot:	%{tmpdir}/%{name}-%{version}-root-%(id -u -n)
+
+%description
+MPQC is the Massively Parallel Quantum Chemistry Program. It computes
+properties of atoms and molecules from first principles using the time
+independent Schroedinger equation. It runs on a wide range of
+architectures ranging from individual workstations to symmetric
+multiprocessors to massively parallel computers. Its design is object
+oriented, using the C++ programming language.
+
+%description -l en
+MPQC is the Massively Parallel Quantum Chemistry Program. It computes
+properties of atoms and molecules from first principles using the time
+independent Schrödinger equation. It runs on a wide range of
+architectures ranging from individual workstations to symmetric
+multiprocessors to massively parallel computers. Its design is object
+oriented, using the C++ programming language.
+
+%description -l pl
+MPQC (Massively Parallel Quantum Chemistry Program) to program do
+równoległych obliczeń z zakresu chemii kwantowej. Oblicza właściwości
+atomów i cząsteczek z pierwszych zasad przy użyciu niezależnego od
+czasu równania Schrödingera. Działa na wielu architekturach od
+osobistych stacji roboczych poprzez maszyny wieloprocesorowe SMP do
+komputerów do obliczeń równoległych. Jest zaprojektowany w sposób
+zorientowany obiektowo przy użyciu języka C++.
+
+%package devel
+Summary:	Header files for MPQC library
+Summary(pl):	Pliki nagłówkowe biblioteki MPQC
+Group:		Development/Libraries
+Requires:	%{name} = %{version}-%{release}
+Requires:	blas-devel
+# XXX: should be libgfortran-devel
+Requires:	gcc-fortran
+Requires:	lapack-devel
+Requires:	libint-devel
+Requires:	libstdc++-devel
+
+%description devel
+Header files for MPQC library.
+
+%description devel -l pl
+Pliki nagłówkowe biblioteki MPQC.
+
+%package static
+Summary:	Static MPQC library
+Summary(pl):	Statyczna biblioteka MPQC
+Group:		Development/Libraries
+Requires:	%{name}-devel = %{version}-%{release}
+
+%description static
+Static MPQC library.
+
+%description static -l pl
+Statyczna biblioteka MPQC.
+
+%prep
+%setup -q
+
+%build
+%configure \
+	--enable-shared \
+	--with-cc-optflags="%{rpmcflags}" \
+	--with-cxx-optflags="%{rpmcxxflags}" \
+	--with-sc-includedir=%{_includedir}/mpqc
+# --enable-components (requires cca-chem-config)
+%{__make}
+
+%install
+rm -rf $RPM_BUILD_ROOT
+
+%{__make} install install_devel \
+	installroot=$RPM_BUILD_ROOT
+
+%clean
+rm -rf $RPM_BUILD_ROOT
+
+%post	-p /sbin/ldconfig
+%postun	-p /sbin/ldconfig
+
+%files
+%defattr(644,root,root,755)
+%doc CHANGES CITATION LICENSE README
+%attr(755,root,root) %{_bindir}/ccarun
+%attr(755,root,root) %{_bindir}/chkmpqcout
+%attr(755,root,root) %{_bindir}/molrender
+%attr(755,root,root) %{_bindir}/mpqc
+%attr(755,root,root) %{_bindir}/mpqcrun
+%attr(755,root,root) %{_bindir}/scls
+%attr(755,root,root) %{_bindir}/scpr
+%attr(755,root,root) %{_bindir}/tkmolrender
+%attr(755,root,root) %{_libdir}/libSC*.so.*.*.*
+%attr(755,root,root) %{_libdir}/libmpqc.so.*.*.*
+%dir %{_datadir}/%{name}
+%dir %{_datadir}/%{name}/%{version}
+%{_datadir}/%{name}/%{version}/basis
+%{_datadir}/%{name}/%{version}/elisp
+%{_datadir}/%{name}/%{version}/perl
+%attr(755,root,root) %{_datadir}/%{name}/%{version}/ccarunproc
+%attr(755,root,root) %{_datadir}/%{name}/%{version}/mpqcrunproc
+%{_datadir}/%{name}/%{version}/atominfo.kv
+# XXX: add to system file database?
+%{_datadir}/%{name}/%{version}/magic
+
+%files devel
+%defattr(644,root,root,755)
+%attr(755,root,root) %{_bindir}/sc-config
+%attr(755,root,root) %{_bindir}/sc-libtool
+%attr(755,root,root) %{_bindir}/sc-mkf77sym
+%attr(755,root,root) %{_libdir}/libSC*.so
+%attr(755,root,root) %{_libdir}/libmpqc.so
+%{_libdir}/libSC*.la
+%{_libdir}/libmpqc.la
+%{_includedir}/mpqc
+
+%files static
+%defattr(644,root,root,755)
+%{_libdir}/libSC*.a
+%{_libdir}/libmpqc.a
+
+%define date	%(echo `LC_ALL="C" date +"%a %b %d %Y"`)
+%changelog
+* %{date} PLD Team <feedback at pld-linux.org>
+All persons listed below can be reached at <cvs_login>@pld-linux.org
+
+$Log$
+Revision 1.1  2006/07/23 18:42:22  qboosh
+- new
================================================================