[cp2k] update to upstream 2.5 release
Dominik Mierzejewski
rathann at fedoraproject.org
Tue Mar 11 12:20:56 UTC 2014
commit 619629486e9b0d909d611f3bcd984c39dc7785b1
Author: Dominik Mierzejewski <rpm at greysector.net>
Date: Tue Mar 11 13:19:56 2014 +0100
update to upstream 2.5 release
- backport compilation fix from SVN
- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
.gitignore | 1 +
cp2k-r13644.patch | 11 +++
cp2k-rpm.patch | 250 +++++++++++++++++++++++++++++++++-------------------
cp2k.spec | 22 ++++--
sources | 2 +-
5 files changed, 188 insertions(+), 98 deletions(-)
---
diff --git a/.gitignore b/.gitignore
index 5193cef..cb612b4 100644
--- a/.gitignore
+++ b/.gitignore
@@ -5,3 +5,4 @@
/cp2k-2.4-20130418.tar.bz2
/cp2k-2.5-20131112.tar.bz2
/cp2k-2.5-20131112.tar.xz
+/cp2k-2.5.0.tar.bz2
diff --git a/cp2k-r13644.patch b/cp2k-r13644.patch
new file mode 100644
index 0000000..773071b
--- /dev/null
+++ b/cp2k-r13644.patch
@@ -0,0 +1,11 @@
+Index: cp2k/src/metadyn_tools/OBJECTDEFS
+===================================================================
+--- cp2k/src/metadyn_tools/OBJECTDEFS (revision 13643)
++++ cp2k/src/metadyn_tools/OBJECTDEFS (revision 13644)
+@@ -1,5 +1,6 @@
+ FESOBJ= \
+ machine.o\
++ machine_internal.o\
+ memory_utilities.o\
+ periodic_table.o\
+ string_utilities.o\
diff --git a/cp2k-rpm.patch b/cp2k-rpm.patch
index 5105bc0..2a1750e 100644
--- a/cp2k-rpm.patch
+++ b/cp2k-rpm.patch
@@ -1,79 +1,148 @@
-diff -up cp2k-2.5/arch/Linux-x86-64-gfortran.popt.r cp2k-2.5/arch/Linux-x86-64-gfortran.popt
---- cp2k-2.5/arch/Linux-x86-64-gfortran.popt.r 2013-04-17 12:28:09.000000000 +0300
-+++ cp2k-2.5/arch/Linux-x86-64-gfortran.popt 2013-12-24 00:07:47.365227230 +0200
-@@ -12,9 +12,10 @@ LD = mpif90
- AR = ar -r
-
- CPPFLAGS =
--DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__HAS_smm_dnn -D__LIBXC2
--FCFLAGS = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form $(DFLAGS)
--LDFLAGS = $(FCFLAGS) -L/data/vjoost/libint/install/lib/ -L/data/vjoost/libsmm/lib/ -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -L/data/vjoost/libxc-2.0.1/install/lib
--LIBS = -lsmm_dnn -lderiv -lint -lstdc++ -lfftw3 -lmkl_gf_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_core -lxc
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__LIBXC2 -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@
-+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++ -lsatlas -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lxc
-
- OBJECTS_ARCHITECTURE = machine_gfortran.o
-diff -up cp2k-2.5/arch/Linux-x86-64-gfortran.psmp.r cp2k-2.5/arch/Linux-x86-64-gfortran.psmp
---- cp2k-2.5/arch/Linux-x86-64-gfortran.psmp.r 2013-04-17 12:28:09.000000000 +0300
-+++ cp2k-2.5/arch/Linux-x86-64-gfortran.psmp 2013-12-24 00:07:40.837400491 +0200
-@@ -13,9 +13,10 @@ LD = mpif90
- AR = ar -r
-
- CPPFLAGS =
--DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__HAS_smm_dnn -D__LIBXC2
--FCFLAGS = -fopenmp -O3 -march=native -ffast-math -funroll-loops -g -ffree-form $(DFLAGS)
--LDFLAGS = $(FCFLAGS) -L/data/vjoost/libint/install/lib/ -L/data/vjoost/libsmm/lib/ -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -L/data/vjoost/libxc-2.0.1/install/lib
--LIBS = -lsmm_dnn -lderiv -lint -lstdc++ -lfftw3_threads -lfftw3 -lmkl_gf_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_core -lxc
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__LIBXC2 -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@
-+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_omp -lfftw3 -lstdc++ -lsatlas -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lxc
-
- OBJECTS_ARCHITECTURE = machine_gfortran.o
-diff -up cp2k-2.5/arch/Linux-x86-64-gfortran.sopt.r cp2k-2.5/arch/Linux-x86-64-gfortran.sopt
---- cp2k-2.5/arch/Linux-x86-64-gfortran.sopt.r 2013-04-17 12:28:09.000000000 +0300
-+++ cp2k-2.5/arch/Linux-x86-64-gfortran.sopt 2013-12-24 00:07:53.445065857 +0200
-@@ -12,9 +12,10 @@ LD = gfortran
- AR = ar -r
-
- CPPFLAGS =
--DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__HAS_smm_dnn -D__LIBXC2
--FCFLAGS = -O3 -march=native -ffast-math -g -ffree-form $(DFLAGS)
--LDFLAGS = $(FCFLAGS) -L/data/vjoost/libint/install/lib/ -L/data/vjoost/libsmm/lib/ -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -L/data/vjoost/libxc-2.0.1/install/lib
--LIBS = -lsmm_dnn -lderiv -lint -lstdc++ -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lxc
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@
-+OPTFLAGS = -O3 -march=native -ffast-math -g -ffree-form
-+FCFLAGS = $(OPTFLAGS) -ffree-form -ffree-line-length-none $(DFLAGS)
-+LDFLAGS = $(FCFLAGS)
-+LIBS = -lderiv -lint -lfftw3 -lsatlas -lxc
-
- OBJECTS_ARCHITECTURE = machine_gfortran.o
-diff -up cp2k-2.5/arch/Linux-x86-64-gfortran.ssmp.r cp2k-2.5/arch/Linux-x86-64-gfortran.ssmp
---- cp2k-2.5/arch/Linux-x86-64-gfortran.ssmp.r 2013-04-17 12:28:09.000000000 +0300
-+++ cp2k-2.5/arch/Linux-x86-64-gfortran.ssmp 2013-12-24 00:07:33.540594091 +0200
-@@ -12,9 +12,10 @@ LD = gfortran
- AR = ar -r
-
- CPPFLAGS =
--DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__HAS_smm_dnn -D__LIBXC2
--FCFLAGS = -fopenmp -O3 -march=native -ffast-math -g -ffree-form $(DFLAGS)
--LDFLAGS = $(FCFLAGS) -L/data/vjoost/libint/install/lib/ -L/data/vjoost/libsmm/lib/ -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -L/data/vjoost/libxc-2.0.1/install/lib
--LIBS = -lsmm_dnn -lderiv -lint -lstdc++ -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lxc
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@
-+OPTFLAGS = -O3 -march=native -ffast-math -g
-+FCFLAGS = $(OPTFLAGS) -ffree-form -ffree-line-length-none -fopenmp $(DFLAGS)
-+LDFLAGS = $(FCFLAGS)
-+LIBS = -lderiv -lint -lfftw3_omp -lfftw3 -lsatlas -lxc
-
- OBJECTS_ARCHITECTURE = machine_gfortran.o
-diff -up cp2k-2.5/makefiles/Makefile.r cp2k-2.5/makefiles/Makefile
---- cp2k-2.5/makefiles/Makefile.r 2013-11-08 17:35:55.000000000 +0200
-+++ cp2k-2.5/makefiles/Makefile 2013-12-24 00:06:08.782843373 +0200
-@@ -100,11 +100,11 @@ CLEAN_TARGETS = $(addsuffix /clean ,$(VE
+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
+ 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
+-DFLAGS = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
+- -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__parallel -D__BLACS -D__SCALAPACK
+ CPPFLAGS =
+-FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
++OPTFLAGS = -O2 -ffast-math\
+ -ftree-vectorize -funroll-loops\
+ -mtune=native\
+- -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
+-LDFLAGS = $(FCFLAGS) -static-libgfortran
+-LIBS = $(LIBPATH)/libscalapack-gnu.a\
+- $(ACML_LIB)/libacml.a\
+- $(FFTW_LIB)/libfftw3.a\
+- $(LIBXC_LIB)/libxc.a\
+- $(LIBINT_LIB)/libderiv.a\
+- $(LIBINT_LIB)/libint.a
++
++FCFLAGS = $(DFLAGS) $(OPTFLAGS) -ffree-form -ffree-line-length-none
++LDFLAGS = $(FCFLAGS)
++LIBS = -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
++ -lsatlas\
++ -lfftw3\
++ -lxc\
++ -lderiv\
++ -lint
+
+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
+ 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
+-DFLAGS = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
+- -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__parallel -D__BLACS -D__SCALAPACK -D__NO_MPI_THREAD_SUPPORT_CHECK
+ CPPFLAGS =
+-FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
+- -fopenmp -ftree-vectorize -funroll-loops\
++OPTFLAGS = -O2 -ffast-math\
++ -ftree-vectorize -funroll-loops\
+ -mtune=native\
+- -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
+-LDFLAGS = $(FCFLAGS) -static-libgfortran
+-LIBS = $(LIBPATH)/libscalapack-gnu.a\
+- $(ACML_LIB)/libacml.a\
+- $(FFTW_LIB)/libfftw3.a\
+- $(FFTW_LIB)/libfftw3_threads.a\
+- $(LIBXC_LIB)/libxc.a\
+- $(LIBINT_LIB)/libderiv.a\
+- $(LIBINT_LIB)/libint.a
++
++FCFLAGS = $(DFLAGS) $(OPTFLAGS) -fopenmp -ffree-form -ffree-line-length-none
++LDFLAGS = $(FCFLAGS)
++LIBS = -lscalapack -lmpiblacsF77init -lmpiblacs -lmpiblacsCinit -lstdc++\
++ -lsatlas\
++ -lfftw3\
++ -lfftw3_omp\
++ -lxc\
++ -lderiv\
++ -lint
+
+diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.sopt.r cp2k-2.5.0/arch/Linux-x86-64-gfortran.sopt
+--- cp2k-2.5.0/arch/Linux-x86-64-gfortran.sopt.r 2014-02-12 18:29:10.000000000 +0100
++++ cp2k-2.5.0/arch/Linux-x86-64-gfortran.sopt 2014-03-11 06:36:36.764448758 +0100
+@@ -11,17 +11,18 @@ 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
+-DFLAGS = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
+- -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
+ CPPFLAGS =
+-FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
++OPTFLAGS = -O2 -ffast-math\
+ -ftree-vectorize -funroll-loops\
+ -mtune=native\
+- -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
+-LDFLAGS = $(FCFLAGS) -static-libgfortran
+-LIBS = $(ACML_LIB)/libacml.a\
+- $(FFTW_LIB)/libfftw3.a\
+- $(LIBXC_LIB)/libxc.a\
+- $(LIBINT_LIB)/libderiv.a\
+- $(LIBINT_LIB)/libint.a
++
++FCFLAGS = $(DFLAGS) $(OPTFLAGS) -ffree-form -ffree-line-length-none
++LDFLAGS = $(FCFLAGS)
++LIBS = -lsatlas\
++ -lfftw3\
++ -lxc\
++ -lderiv\
++ -lint
+
+diff -up cp2k-2.5.0/arch/Linux-x86-64-gfortran.ssmp.r cp2k-2.5.0/arch/Linux-x86-64-gfortran.ssmp
+--- cp2k-2.5.0/arch/Linux-x86-64-gfortran.ssmp.r 2014-02-12 18:29:10.000000000 +0100
++++ cp2k-2.5.0/arch/Linux-x86-64-gfortran.ssmp 2014-03-11 06:36:39.849459583 +0100
+@@ -11,18 +11,19 @@ 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
+-DFLAGS = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
+- -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
+-CPPFLAGS =
+-FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
+- -fopenmp -ftree-vectorize -funroll-loops\
++DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\
++ -D__LIBINT_MAX_AM=@LIBINT_MAX_AM@ -D__LIBDERIV_MAX_AM1=@LIBDERIV_MAX_AM@ -D__MAX_CONTR=4
++CPPFLAGS =
++OPTFLAGS = -O2 -ffast-math\
++ -ftree-vectorize -funroll-loops\
+ -mtune=native\
+- -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
+-LDFLAGS = $(FCFLAGS) -static-libgfortran
+-LIBS = $(ACML_LIB)/libacml.a\
+- $(FFTW_LIB)/libfftw3.a\
+- $(FFTW_LIB)/libfftw3_threads.a\
+- $(LIBXC_LIB)/libxc.a\
+- $(LIBINT_LIB)/libderiv.a\
+- $(LIBINT_LIB)/libint.a
++
++FCFLAGS = $(DFLAGS) $(OPTFLAGS) -fopenmp -ffree-form -ffree-line-length-none
++LDFLAGS = $(FCFLAGS)
++LIBS = -lsatlas\
++ -lfftw3\
++ -lfftw3_omp\
++ -lxc\
++ -lderiv\
++ -lint
+
+diff -up cp2k-2.5.0/makefiles/Makefile.r cp2k-2.5.0/makefiles/Makefile
+--- cp2k-2.5.0/makefiles/Makefile.r 2014-02-20 17:40:35.000000000 +0100
++++ cp2k-2.5.0/makefiles/Makefile 2014-03-11 06:36:05.705353668 +0100
+@@ -99,11 +99,11 @@ CLEAN_TARGETS = $(addsuffix /clean ,$(VE
# lists the targets that are not files
#
.PHONY : _all libs _progr _lib build clean realclean distclean $(CLEAN_TARGETS)\
@@ -86,19 +155,19 @@ diff -up cp2k-2.5/makefiles/Makefile.r cp2k-2.5/makefiles/Makefile
+build: dirs libcusmm
+$(MAKE) -C $(SRCDIR) -f $(MAKEFILE) all.dep
+cp $(LIBCUDA_DEPENDENCIES) $(OBJDIR)/$(VERSION)/libc_cuda.dep
- +if [ -a $(LIBCUSMM_DEPENDENCIES) ]; then \
-@@ -113,7 +113,7 @@ build: dirs deptool libcusmm
+ +if [ -e $(LIBCUSMM_DEPENDENCIES) ]; then \
+@@ -112,7 +112,7 @@ build: dirs deptool libcusmm
+cp $(LIBMA_DEPENDENCIES) $(OBJDIR)/$(VERSION)/libc_ma.dep
+$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) $(WHAT)
-fes: dirs deptool
+fes: dirs
- +$(MAKE) -C $(TOOLSRC)/metadyn/ -f $(MAKEFILE) fes.dep
+ +$(MAKE) -C $(SRCDIR)/metadyn_tools/ -f $(MAKEFILE) fes.dep
+$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) HACKLIBDEP=yes VERSION=$(VERSION) $(FES)
-@@ -134,9 +134,6 @@ pretty: dirs
+@@ -132,9 +132,6 @@ pretty: dirs
+ +$(MAKE) -C $(SRCDIR)/dbcsr_lib -f $(MAKEFILE) _pretty_lib3
+$(MAKE) -C $(SRCDIR)/arch_lib -f $(MAKEFILE) _pretty_lib4
- +$(MAKE) -C $(SRCDIR)/elpa_lib -f $(MAKEFILE) _pretty_lib5
-deptool: dirs
- +$(MAKE) LDFLAGS=$(MAKDEPF90_LDFLAGS) -C $(TOOLDIR) -f $(MAKEFILE) makedepf90
@@ -106,7 +175,7 @@ diff -up cp2k-2.5/makefiles/Makefile.r cp2k-2.5/makefiles/Makefile
libs:
+$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_lib build
all:
-@@ -161,7 +158,7 @@ plumedobj: dirs
+@@ -159,7 +156,7 @@ plumedobj: dirs
#
# on a parallel build only one task should go a build the deptool
#
@@ -138,9 +207,9 @@ diff -up cp2k-2.5/makefiles/Makefile.r cp2k-2.5/makefiles/Makefile
- $(TOOLDIR)/makedepf90 -I$(SRCDIR) -b. $(MODSTRING) -free $^ > $(OBJDIR)/$(VERSION)/fes.dep || ( rm -f $(OBJDIR)/$(VERSION)/fes.dep ; exit 1 )
+ makedepf90 -I$(SRCDIR) -b. $(MODSTRING) -free $^ > $(OBJDIR)/$(VERSION)/fes.dep || ( rm -f $(OBJDIR)/$(VERSION)/fes.dep ; exit 1 )
- plumed.dep: $(OBJECTS:.o=.F) $(LIB1_OBJECTS:.o=.F) $(LIB2_OBJECTS:.o=.F) $(LIB4_OBJECTS:.o=.F) $(LIB3_OBJECTS:.o=.F) $(LIB5_OBJECTS:.o=.F) cp_common_uses.h src-plumed/metadyn.h cp2k.F
+ plumed.dep: $(OBJECTS:.o=.F) $(LIB1_OBJECTS:.o=.F) $(LIB2_OBJECTS:.o=.F) $(LIB4_OBJECTS:.o=.F) $(LIB3_OBJECTS:.o=.F) cp_common_uses.h src-plumed/metadyn.h cp2k.F
-@@ -430,9 +427,6 @@ dbcsr_performance_driver.o: $(LIB3_ARCHI
+@@ -426,9 +423,6 @@ dbcsr_performance_driver.o: $(LIB3_ARCHI
#
# these are tools, but their integration in the build is ugly at least (e.g. see dependencies).
#
@@ -150,15 +219,14 @@ diff -up cp2k-2.5/makefiles/Makefile.r cp2k-2.5/makefiles/Makefile
#
# the rule how to generate the .o from the .F
-diff -up cp2k-2.5/tools/regtesting/do_regtest.r cp2k-2.5/tools/regtesting/do_regtest
---- cp2k-2.5/tools/regtesting/do_regtest.r 2013-09-27 17:05:41.000000000 +0300
-+++ cp2k-2.5/tools/regtesting/do_regtest 2013-12-24 00:06:08.783843347 +0200
-@@ -682,7 +682,7 @@ for dir in ${dirs}; do
- # third field allows numerical tolerances to be read from the TEST_FILES
+diff -up cp2k-2.5.0/tools/regtesting/do_regtest.r cp2k-2.5.0/tools/regtesting/do_regtest
+--- cp2k-2.5.0/tools/regtesting/do_regtest.r 2014-01-16 15:35:28.000000000 +0100
++++ cp2k-2.5.0/tools/regtesting/do_regtest 2014-03-11 06:36:05.705353668 +0100
+@@ -688,6 +688,7 @@ for dir in ${dirs}; do
# if value does not exist set to the default of 1.0E-14
test_tolerance=`grep -v "#" TEST_FILES | ${awk} -v itest=$itest -v def_err_tol=$default_err_tolerance '{c=c+1;if (c==itest) if (NF == 3) { print $3 } else { print def_err_tol } }'`
--
+
+ echo "Running ${input_file}"
output_file=${dir_out}/${dir}/${input_file}.out
output_last=${dir_last}/${dir}/${input_file}.out
- ( ulimit -t ${job_max_time} ; ${cp2k_prefix} ${input_file} ${cp2k_postfix} &> ${output_file} )
+ ( ulimit -t ${job_max_time} ; ${cp2k_prefix} ${input_file} ${cp2k_postfix} &> ${output_file} ) >& /dev/null
diff --git a/cp2k.spec b/cp2k.spec
index 4b11f9b..e0e29f0 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -1,11 +1,11 @@
-%define svn 1
+%define svn 0
%define snapshot 20131112
Name: cp2k
-Version: 2.5
-Release: 0.5.%{snapshot}svn13316%{?dist}
+Version: 2.5.0
+Release: 1%{?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}
@@ -22,6 +22,8 @@ Source4: cp2k-snapshot.sh
# use external makedepf90
# skip compilation during regtests
Patch0: %{name}-rpm.patch
+# fix fes compilation (fixed in SVN r13644)
+Patch1: cp2k-r13644.patch
BuildRequires: atlas-devel >= 3.10.1
# for regtests
BuildRequires: bc
@@ -46,7 +48,9 @@ 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}
@@ -103,6 +107,7 @@ This package contains the documentation and the manual.
%prep
%setup -q
%patch0 -p1 -b .r
+%patch1 -p1 -b .r13644
rm -r tools/makedepf90
chmod -x src/harris_{functional,{env,energy}_types}.F
@@ -184,7 +189,7 @@ popd
%files common
%defattr(-,root,root,-)
-%doc COPYRIGHT README doc/tutorialCp2k.html
+%doc COPYRIGHT README
%files
%defattr(-,root,root,-)
@@ -202,6 +207,11 @@ popd
%{_libdir}/mpich%{?_opt_cc_suffix}/bin/cp2k.psmp_mpich
%changelog
+* Tue Mar 11 2014 Dominik Mierzejewski <rpm at greysector.net> - 2.5.0-1
+- update to upstream 2.5 release
+- backport compilation fix from SVN
+- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
+
* Mon Mar 10 2014 Susi Lehtola <jussilehtola at fedoraproject.org> - 2.5-0.5.20131112svn13316
- Rebuild against updated libint.
diff --git a/sources b/sources
index 42ec85e..f87bafe 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-0f70ef0131329f779ae6c7e717b4f920 cp2k-2.5-20131112.tar.xz
+16e90e0994593544912e1d211ccce002 cp2k-2.5.0.tar.bz2
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