[cp2k/el6] update to latest 2.4 branch snapshot

Dominik Mierzejewski rathann at fedoraproject.org
Mon Dec 1 00:06:18 UTC 2014 

commit 7fe44532de3d89f2f5b55470e9d686fff98fa1f8
Author: Dominik Mierzejewski <rpm at greysector.net>
Date:   Mon Dec 1 01:06:07 2014 +0100

    update to latest 2.4 branch snapshot
    
    - fix build against current blacs/scalapack
    - mpich2 got renamed to mpich
    - fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)

 .gitignore       |    1 +
 cp2k-rpm.patch   |    4 +-
 cp2k-snapshot.sh |    4 +-
 cp2k.spec        |   68 +++++++++++++++++++++++++++++++-----------------------
 sources          |    2 +-
 5 files changed, 45 insertions(+), 34 deletions(-)
---
diff --git a/.gitignore b/.gitignore
index 1db55d7..33efe8b 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,2 +1,3 @@
 /cp2k-2_1-branch.tar.gz
 /cp2k-2.4-20130620.tar.xz
+/cp2k-2.4-20140428.tar.xz
diff --git a/cp2k-rpm.patch b/cp2k-rpm.patch
index b929a5f..2683781 100644
--- a/cp2k-rpm.patch
+++ b/cp2k-rpm.patch
@@ -13,7 +13,7 @@ diff -up cp2k-2.4/arch/Linux-x86-64-gfortran.popt.r cp2k-2.4/arch/Linux-x86-64-g
 +OPTFLAGS = -O3 -march=native -ffast-math -funroll-loops -g
 +FCFLAGS  = $(OPTFLAGS) -ffree-form -ffree-line-length-none $(DFLAGS)
 +LDFLAGS  = $(FCFLAGS)
-+LIBS     = -lderiv -lint -lfftw3 -lstdc++ -llapack -lscalapack -lf77blas -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lxc
++LIBS     = -lderiv -lint -lfftw3 -lstdc++ -llapack -lscalapack -lf77blas -lmpiblacs -lxc
  
  OBJECTS_ARCHITECTURE = machine_gfortran.o
 diff -up cp2k-2.4/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.4/arch/Linux-x86-64-gfortran.psmp
@@ -31,7 +31,7 @@ diff -up cp2k-2.4/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.4/arch/Linux-x86-64-g
 +OPTFLAGS = -fopenmp -O3 -march=native -ffast-math -funroll-loops -g
 +FCFLAGS  = $(OPTFLAGS) -ffree-form -ffree-line-length-none $(DFLAGS)
 +LDFLAGS  = $(FCFLAGS)
-+LIBS     = -lderiv -lint -lfftw3_threads -lfftw3 -lstdc++ -llapack -lscalapack -lf77blas -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lxc
++LIBS     = -lderiv -lint -lfftw3_threads -lfftw3 -lstdc++ -llapack -lscalapack -lf77blas -lmpiblacs -lxc
  
  OBJECTS_ARCHITECTURE = machine_gfortran.o
 diff -up cp2k-2.4/arch/Linux-x86-64-gfortran.sopt.r cp2k-2.4/arch/Linux-x86-64-gfortran.sopt
diff --git a/cp2k-snapshot.sh b/cp2k-snapshot.sh
index d3f5681..72e4c03 100755
--- a/cp2k-snapshot.sh
+++ b/cp2k-snapshot.sh
@@ -13,10 +13,10 @@ cleanup() {
 unset CDPATH
 pwd=$(pwd)
 svn=$(date +%Y%m%d)
-svn=20130620
+svn=20140428
 dirname=cp2k-2.4
 url=svn://svn.code.sf.net/p/cp2k/code/branches/cp2k-2_4-branch/cp2k
-rev=12994
+rev=13818
 
 cd "$tmp"
 svn checkout -r ${rev} ${url} $dirname
diff --git a/cp2k.spec b/cp2k.spec
index 97426e2..6399ce2 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -1,11 +1,11 @@
 %define svn 1
-%define snapshot 20130620
+%define snapshot 20140428
 
 Name: cp2k
 Version: 2.4
-Release: 2.%{snapshot}svn12994%{?dist}
+Release: 3.%{snapshot}svn13818%{?dist}
 Group: Applications/Engineering
-Summary: A molecular dynamics engine capable of classical and Car-Parrinello simulations
+Summary: Ab Initio Molecular Dynamics
 License: GPLv2+
 URL: http://cp2k.org/
 %if %{svn}
@@ -47,7 +47,9 @@ perform atomistic and molecular simulations of solid state, liquid,\
 molecular and biological systems. It provides a general framework for\
 different methods such as e.g. density functional theory (DFT) using a\
 mixed Gaussian and plane waves approach (GPW), and classical pair and\
-many-body potentials.
+many-body potentials.\
+\
+CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).
 
 %description
 %{cp2k_desc_base}
@@ -72,25 +74,27 @@ Requires: libint = %{_libint_version}
 This package contains the parallel single- and multi-threaded versions
 using OpenMPI.
 
-# mpich2 not available on the following due to bug #613122
+# mpich not available on the following due to bug #613122
 %ifnarch ppc ppc64 s390 s390x
-%package mpich2
+%package mpich
 Group: Applications/Engineering
-Summary: Molecular simulations software - mpich2 version
-BuildRequires:  mpich2-devel
-BuildRequires:  blacs-mpich2-devel
-BuildRequires:  scalapack-mpich2-devel
+Summary: Molecular simulations software - mpich version
+BuildRequires:  mpich-devel
+BuildRequires:  blacs-mpich-devel
+BuildRequires:  scalapack-mpich-devel
 Requires: %{name}-common = %{version}-%{release}
-Requires: blacs-mpich2
-Requires: scalapack-mpich2
+Requires: blacs-mpich
+Requires: scalapack-mpich
 # Libint may have API breakage
 Requires: libint = %{_libint_version}
+Obsoletes: %{name}-mpich2 < 2.4-3
+Provides: %{name}-mpich2 = %{version}-%{release}
 
-%description mpich2
+%description mpich
 %{cp2k_desc_base}
 
 This package contains the parallel single- and multi-threaded versions
-using mpich2.
+using mpich.
 %endif
 
 %package common
@@ -111,9 +115,9 @@ ln -s Linux-x86-64-gfortran.sopt arch/${TARGET}.sopt
 ln -s Linux-x86-64-gfortran.ssmp arch/${TARGET}.ssmp
 %endif
 ln -s Linux-x86-64-gfortran.popt arch/${TARGET}-openmpi.popt
-ln -s Linux-x86-64-gfortran.popt arch/${TARGET}-mpich2.popt
+ln -s Linux-x86-64-gfortran.popt arch/${TARGET}-mpich.popt
 ln -s Linux-x86-64-gfortran.psmp arch/${TARGET}-openmpi.psmp
-ln -s Linux-x86-64-gfortran.psmp arch/${TARGET}-mpich2.psmp
+ln -s Linux-x86-64-gfortran.psmp arch/${TARGET}-mpich.psmp
 %patch0 -p1 -b .r
 rm -r tools/makedepf90
 chmod -x src/harris_{functional,{env,energy}_types}.F
@@ -138,10 +142,10 @@ pushd makefiles
         make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION=psmp
     %{_openmpi_unload}
 %ifnarch ppc ppc64 s390 s390x
-    %{_mpich2_load}
-        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-mpich2" VERSION=popt
-        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-mpich2" VERSION=psmp
-    %{_mpich2_unload}
+    %{_mpich_load}
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-mpich" VERSION=popt
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-mpich" VERSION=psmp
+    %{_mpich_unload}
 %endif
 
     make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} sopt ssmp
@@ -156,11 +160,11 @@ install -d %{buildroot}%{_bindir}
     install -pm755 exe/${TARGET}-openmpi/cp2k.psmp %{buildroot}%{_libdir}/openmpi%{?_opt_cc_suffix}/bin/cp2k.psmp_openmpi
 %{_openmpi_unload}
 %ifnarch ppc ppc64 s390 s390x
-%{_mpich2_load}
-    mkdir -p %{buildroot}%{_libdir}/mpich2%{?_opt_cc_suffix}/bin/
-    install -pm755 exe/${TARGET}-mpich2/cp2k.popt %{buildroot}%{_libdir}/mpich2%{?_opt_cc_suffix}/bin/cp2k.popt_mpich2
-    install -pm755 exe/${TARGET}-mpich2/cp2k.psmp %{buildroot}%{_libdir}/mpich2%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich2
-%{_mpich2_unload}
+%{_mpich_load}
+    mkdir -p %{buildroot}%{_libdir}/mpich%{?_opt_cc_suffix}/bin/
+    install -pm755 exe/${TARGET}-mpich/cp2k.popt %{buildroot}%{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.popt_mpich
+    install -pm755 exe/${TARGET}-mpich/cp2k.psmp %{buildroot}%{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich
+%{_mpich_unload}
 %endif
 install -pm755 exe/${TARGET}/cp2k.sopt %{buildroot}%{_bindir}
 install -pm755 exe/${TARGET}/cp2k.ssmp %{buildroot}%{_bindir}
@@ -199,15 +203,21 @@ popd
 %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/cp2k.popt_openmpi
 %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/cp2k.psmp_openmpi
 
-# mpich2 not available on the following due to bug #613122
+# mpich not available on the following due to bug #613122
 %ifnarch ppc ppc64 s390 s390x
-%files mpich2
+%files mpich
 %defattr(-,root,root,-)
-%{_libdir}/mpich2%{?_opt_cc_suffix}/bin/cp2k.popt_mpich2
-%{_libdir}/mpich2%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich2
+%{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.popt_mpich
+%{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich
 %endif
 
 %changelog
+* Sun Nov 30 2014 Dominik Mierzejewski <rpm at greysector.net> - 2.4-3.20140428svn13818
+- update to latest 2.4 branch snapshot
+- fix build against current blacs/scalapack
+- mpich2 got renamed to mpich
+- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
+
 * Tue Dec 24 2013 Susi Lehtola <jussilehtola at fedoraproject.org> - 2.4-2.20130620svn12994
 - Rebuild against libint.
 
diff --git a/sources b/sources
index b8d16ca..1b6182c 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-5c63ed4ad7976207d3d7c537b5d2fd71  cp2k-2.4-20130620.tar.xz
+dccad2f7c40c9955f90c5e353ab1caab  cp2k-2.4-20140428.tar.xz

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