Patch for cp2k's macOS arch files

readme.txt

Modernizing the CP2K arch files for macOS:
  * the -Y linker option is obsolete (and was only used to debug missing symbols at link time,
    so not entirely clear why it was in the arch file to begin with)
  * all compilers on macOS accept the -framework options without the -Wl wrapping (since at least 2008 for GCC)
  * __GFORTRAN is not used anymore in cp2k
  * -march=native is not particularly useful, especially for debugging
  * lgcc_eh is linked in automatically whenever needed (and it should not be needed here anyway)

I also suggest adding arch files for popt and psmp build (which rely an MPI compiler and scalapack)

cp2k.diff

Index: cp2k/arch/Darwin-IntelMacintosh-gfortran.sdbg
===================================================================
--- cp2k/arch/Darwin-IntelMacintosh-gfortran.sdbg	(revision 17701)
+++ cp2k/arch/Darwin-IntelMacintosh-gfortran.sdbg	(working copy)
@@ -1,12 +1,11 @@
-CC       = cc
+# With GCC 4.9 or later, for gcc and gfortran
+CC       = gcc
 CPP      = 
 FC       = gfortran
 LD       = gfortran
 AR       = ar -r
 RANLIB   = ranlib
-DFLAGS   = -D__GFORTRAN -D__FFTSG -D__NO_STATM_ACCESS
-FCFLAGS  = -O0 -g -march=native -ffree-form $(DFLAGS)
+DFLAGS   = -D__NO_STATM_ACCESS
+FCFLAGS  = -O0 -g -ffree-form $(DFLAGS)
 LDFLAGS  = $(FCFLAGS) 
-LIBS     = -Wl,-framework -Wl,Accelerate -Wl,-Y -Wl,10
-
-
+LIBS     = -framework Accelerate
Index: cp2k/arch/Darwin-IntelMacintosh-gfortran.sopt
===================================================================
--- cp2k/arch/Darwin-IntelMacintosh-gfortran.sopt	(revision 17701)
+++ cp2k/arch/Darwin-IntelMacintosh-gfortran.sopt	(working copy)
@@ -1,6 +1,4 @@
-#Using gcc49 package from MacPorts for gcc and fortran
-#port select --set gcc mp-gcc49
-
+# With GCC 4.9 or later, for gcc and gfortran
 CC       = gcc
 CPP      = 
 FC       = gfortran
@@ -10,6 +8,4 @@ RANLIB   = ranlib
 DFLAGS   = -D__NO_STATM_ACCESS
 FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS)
 LDFLAGS  = $(FCFLAGS) 
-LIBS     = -Wl,-framework -Wl,Accelerate -Wl,-Y -Wl,10
-
-
+LIBS     = -framework Accelerate
Index: cp2k/arch/Darwin-IntelMacintosh-gfortran.ssmp
===================================================================
--- cp2k/arch/Darwin-IntelMacintosh-gfortran.ssmp	(revision 17701)
+++ cp2k/arch/Darwin-IntelMacintosh-gfortran.ssmp	(working copy)
@@ -1,6 +1,4 @@
-#Using gcc49 package from MacPorts for gcc and fortran
-#port select --set gcc mp-gcc49
-
+# With GCC 4.9 or later, for gcc and gfortran
 CC       = gcc
 CPP      = 
 FC       = gfortran
@@ -10,6 +8,4 @@ RANLIB   = ranlib
 DFLAGS   = -D__NO_STATM_ACCESS
 FCFLAGS  = -fopenmp -ffast-math -funroll-loops -ftree-vectorize -ffree-form -O2 $(DFLAGS)
 LDFLAGS  = $(FCFLAGS) 
-LIBS     = -Wl,-framework -Wl,Accelerate -Wl,-Y -Wl,10 -lgcc_eh
-
-
+LIBS     = -framework Accelerate
Index: cp2k/arch/Darwin-IntelMacintosh-gfortran.popt
===================================================================
--- cp2k/arch/Darwin-IntelMacintosh-gfortran.popt	(nonexistent)
+++ cp2k/arch/Darwin-IntelMacintosh-gfortran.popt	(working copy)
@@ -0,0 +1,12 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# With a recent OpenMPI and scalapack installed
+CC       = gcc
+CPP      = 
+FC       = mpif90
+LD       = mpif90
+AR       = ar -r
+RANLIB   = ranlib
+DFLAGS   = -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -D__NO_STATM_ACCESS
+FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS) 
+LIBS     = -framework Accelerate -lscalapack
Index: cp2k/arch/Darwin-IntelMacintosh-gfortran.psmp
===================================================================
--- cp2k/arch/Darwin-IntelMacintosh-gfortran.psmp	(nonexistent)
+++ cp2k/arch/Darwin-IntelMacintosh-gfortran.psmp	(working copy)
@@ -0,0 +1,12 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# With a recent OpenMPI and scalapack installed
+CC       = gcc
+CPP      = 
+FC       = mpif90
+LD       = mpif90
+AR       = ar -r
+RANLIB   = ranlib
+DFLAGS   = -fopenmp -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -D__NO_STATM_ACCESS
+FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS) 
+LIBS     = -framework Accelerate -lscalapack