[cp2k] add ELPA support

Dominik Mierzejewski rathann at fedoraproject.org
Mon Jul 7 21:25:00 UTC 2014 

commit 7bd203dd742990fe867e79ece5a56b83e3a68cfe
Author: Dominik 'Rathann' Mierzejewski <dominik at greysector.net>
Date:   Mon Jul 7 23:25:04 2014 +0200

    add ELPA support
    
    - fix download link for reference test data

 cp2k-rpm.patch |   10 ++++++----
 cp2k.spec      |   18 ++++++++++++------
 2 files changed, 18 insertions(+), 10 deletions(-)
---
diff --git a/cp2k-rpm.patch b/cp2k-rpm.patch
index dcd1428..6843d65 100644
--- a/cp2k-rpm.patch
+++ b/cp2k-rpm.patch
@@ -1,7 +1,7 @@
 diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt.r cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt
 --- cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt.r	2014-02-12 18:29:10.000000000 +0100
 +++ cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt	2014-03-11 06:36:24.592412451 +0100
-@@ -11,19 +11,20 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LAR
+@@ -11,19 +11,21 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LAR
  LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64
  LIBXC_INC  = $(GCC_DIR)/libxc/2.0.1-gnu/include
  LIBXC_LIB  = $(GCC_DIR)/libxc/2.0.1-gnu/lib64
@@ -9,6 +9,7 @@ diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt.r cp2k-2.5.0/arch/Linux-x86-
 -             -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
 +DFLAGS     = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
 +             -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@ -D__MAX_CONTR=4\
++             -D__ELPA\
               -D__parallel -D__BLACS -D__SCALAPACK
  CPPFLAGS   = 
 -FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
@@ -26,7 +27,7 @@ diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt.r cp2k-2.5.0/arch/Linux-x86-
 +
 +FCFLAGS    = $(DFLAGS) $(OPTFLAGS) -ffree-form -ffree-line-length-none
 +LDFLAGS    = $(FCFLAGS)
-+LIBS       = -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
++LIBS       = -lelpa -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
 +             -lsatlas\
 +             -lfftw3\
 +             -lxc\
@@ -36,7 +37,7 @@ diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.popt.r cp2k-2.5.0/arch/Linux-x86-
 diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp
 --- cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp.r	2014-02-12 18:29:10.000000000 +0100
 +++ cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp	2014-03-11 06:36:31.866434894 +0100
-@@ -11,20 +11,21 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LAR
+@@ -11,20 +11,22 @@ LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LAR
  LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64
  LIBXC_INC  = $(GCC_DIR)/libxc/2.0.1-gnu/include
  LIBXC_LIB  = $(GCC_DIR)/libxc/2.0.1-gnu/lib64
@@ -44,6 +45,7 @@ diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.5.0/arch/Linux-x86-
 -             -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
 +DFLAGS     = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
 +             -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@ -D__MAX_CONTR=4\
++             -D__ELPA\
               -D__parallel -D__BLACS -D__SCALAPACK -D__NO_MPI_THREAD_SUPPORT_CHECK
  CPPFLAGS   = 
 -FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
@@ -63,7 +65,7 @@ diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.5.0/arch/Linux-x86-
 +
 +FCFLAGS    = $(DFLAGS) $(OPTFLAGS) -fopenmp -ffree-form -ffree-line-length-none
 +LDFLAGS    = $(FCFLAGS)
-+LIBS       = -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
++LIBS       = -lelpa -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
 +             -lsatlas\
 +             -lfftw3\
 +             -lfftw3_omp\
diff --git a/cp2k.spec b/cp2k.spec
index 6a7b862..0f1cb70 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -3,7 +3,7 @@
 
 Name: cp2k
 Version: 2.5.1
-Release: 6%{?dist}
+Release: 7%{?dist}
 Group: Applications/Engineering
 Summary: Ab Initio Molecular Dynamics
 License: GPLv2+
@@ -14,7 +14,7 @@ Source0: cp2k-%{version}-%{snapshot}.tar.xz
 %else
 Source0: http://downloads.sourceforge.net/project/cp2k/cp2k-%{version}.tar.bz2
 %endif
-Source1: http://downloads.sourceforge.net/project/cp2k/cp2k-2_5-branch_LAST-Linux-x86-64-gfortran-popt.tar.bz2
+Source1: http://downloads.sourceforge.net/project/cp2k/testresults/cp2k-2_5-branch_LAST-Linux-x86-64-gfortran-popt.tar.bz2
 Source4: cp2k-snapshot.sh
 # patch to:
 # use rpm optflags
@@ -61,6 +61,7 @@ Group: Applications/Engineering
 Summary: Molecular simulations software - openmpi version
 BuildRequires:  openmpi-devel
 BuildRequires:  blacs-openmpi-devel
+BuildRequires:  elpa-openmpi-devel
 BuildRequires:  scalapack-openmpi-devel
 Requires: %{name}-common = %{version}-%{release}
 Requires: blacs-openmpi%{?_isa}
@@ -79,6 +80,7 @@ Group: Applications/Engineering
 Summary: Molecular simulations software - mpich version
 BuildRequires:  mpich-devel
 BuildRequires:  blacs-mpich-devel
+BuildRequires:  elpa-mpich-devel
 BuildRequires:  scalapack-mpich-devel
 Requires: %{name}-common = %{version}-%{release}
 Requires: blacs-mpich%{?_isa}
@@ -147,12 +149,12 @@ ln -s LAST-Linux-x86-64-gfortran-popt LAST-${TARGET}-openmpi-popt
 TARGET=$(tools/get_arch_code)
 pushd makefiles
     %{_openmpi_load}
-        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION=popt
-        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION=psmp
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas -I%{_fmoddir}/openmpi" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION=popt
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas -I%{_fmoddir}/openmpi" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION=psmp
     %{_openmpi_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
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas -I%{_fmoddir}/mpich" %{?_smp_mflags} ARCH="${TARGET}-mpich" VERSION=popt
+        make OPTFLAGS="%{optflags} -L%{_libdir}/atlas -I%{_fmoddir}/mpich" %{?_smp_mflags} ARCH="${TARGET}-mpich" VERSION=psmp
     %{_mpich_unload}
 
     make OPTFLAGS="%{optflags} -L%{_libdir}/atlas" %{?_smp_mflags} sopt ssmp
@@ -217,6 +219,10 @@ popd
 %{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich
 
 %changelog
+* Tue Jun 24 2014 Dominik Mierzejewski <rpm at greysector.net> - 2.5.1-7
+- add ELPA support
+- fix download link for reference test data
+
 * Wed Jun 18 2014 Dominik Mierzejewski <rpm at greysector.net> - 2.5.1-6
 - rebuild for libint

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