- new

Changed files:
    mpqc.spec -> 1.1

diff --git a/mpqc.spec b/mpqc.spec
new file mode 100644 (file)
index 0000000..eabd2a1
--- /dev/null
+++ b/mpqc.spec
@@ -0,0 +1,144 @@
+# TODO:
+# - mpi support
+# - inter-library linking (if possible at all - cross-dependencies?)
+Summary:       The Massively Parallel Quantum Chemistry Program
+Summary(pl):   Program do równoleg³ych obliczeñ 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
+równoleg³ych obliczeñ z zakresu chemii kwantowej. Oblicza w³a¶ciwo¶ci
+atomów i cz±steczek z pierwszych zasad przy u¿yciu niezale¿nego od
+czasu równania Schrödingera. Dzia³a na wielu architekturach od
+osobistych stacji roboczych poprzez maszyny wieloprocesorowe SMP do
+komputerów do obliczeñ równoleg³ych. Jest zaprojektowany w sposób
+zorientowany obiektowo przy u¿yciu jêzyka C++.
+
+%package devel
+Summary:       Header files for MPQC library
+Summary(pl):   Pliki nag³ówkowe 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 nag³ówkowe 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