Package: cp2k / 6.1-3

makeflags.patch Patch series | download
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Index: cp2k-4.1/arch/Linux-generic-gfortran.sopt
===================================================================
--- /dev/null	1970-01-01 00:00:00.000000000 +0000
+++ cp2k-4.1/arch/Linux-generic-gfortran.sopt	2016-10-05 23:39:34.105065247 +0200
@@ -0,0 +1,19 @@
+#
+# gfortran arch file
+#
+
+DATA_DIR = /usr/share/cp2k
+
+CC       = cc
+CPP      =
+
+FC       = gfortran
+LD       = gfortran
+
+AR       = ar -r
+
+DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__LIBXC -D__SPGLIB
+CPPFLAGS = -C -traditional $(DFLAGS)
+FCFLAGS  = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS) 
+LDFLAGS  = $(FCFLAGS) 
+LIBS     = -llapack -lblas -lfftw3 -lint2 -lxc -lxcf03 -lsymspg
Index: cp2k-4.1/arch/Linux-generic-gfortran.popt
===================================================================
--- /dev/null	1970-01-01 00:00:00.000000000 +0000
+++ cp2k-4.1/arch/Linux-generic-gfortran.popt	2016-10-05 23:39:34.105065247 +0200
@@ -0,0 +1,19 @@
+#
+# gfortran arch file
+#
+
+DATA_DIR = /usr/share/cp2k
+
+CC       = mpicc
+CPP      =
+
+FC       = mpif90
+LD       = gfortran
+
+AR       = ar -r
+
+DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__LIBXC -D__SPGLIB -D__parallel -D__BLACS -D__SCALAPACK -D__ELPA=201605
+CPPFLAGS = -C -traditional $(DFLAGS) -I/usr/include/elpa/modules/ -I/usr/include/elpa/elpa/
+FCFLAGS  = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS) -I/usr/include/elpa/modules/ -I/usr/include/elpa/elpa/ -I/usr/include
+LDFLAGS  = $(FCFLAGS) 
+LIBS     = -llapack -lblas -lfftw3 -lint2 -lxc -lxcf03 -lsymspg $$(pkg-config mpi-fort --libs) $(LIB_BLACS) $(LIB_SCALAPACK) -lelpa
Index: cp2k-4.1/arch/Linux-generic-gfortran.psmp
===================================================================
--- /dev/null	1970-01-01 00:00:00.000000000 +0000
+++ cp2k-4.1/arch/Linux-generic-gfortran.psmp	2016-10-05 23:39:34.105065247 +0200
@@ -0,0 +1,19 @@
+#
+# gfortran arch file
+#
+
+DATA_DIR = /usr/share/cp2k
+
+CC       = mpicc
+CPP      =
+
+FC       = mpif90
+LD       = gfortran
+
+AR       = ar -r
+
+DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__LIBXC -D__SPGLIB -D__parallel -D__BLACS -D__SCALAPACK -D__ELPA=201605
+CPPFLAGS = -C -traditional $(DFLAGS) -I/usr/include/elpa/modules/ -I/usr/include/elpa/elpa/
+FCFLAGS  = -g -Wall -O2 -fopenmp -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS) -I/usr/include/elpa/modules/ -I/usr/include/elpa/elpa/ -I/usr/include
+LDFLAGS  = $(FCFLAGS) 
+LIBS     = -llapack -lblas -lfftw3 -lfftw3_threads -lint2 -lxc -lxcf03 -lsymspg $$(pkg-config mpi-fort --libs) $(LIB_BLACS) $(LIB_SCALAPACK) -lelpa