Merge pull request #819 from edoapra/june21

updates

src/config/make_nwchem_config

@@ -71,7 +71,7 @@ MODULES := $(NWCHEM_MODULES)
 
 EXPANSIONS = all qm md classical tps alldev pnnl pnnldev smallqm smallqmmm notce
 
-EXP_all = $(filter-out argos leps smd uccsdt python develop scfaux rimp2_grad geninterface diana nbo rism lucia nwxc rdmft xtb,$(KNOWN_MODULE_SUBDIRS) )
+EXP_all = $(filter-out argos leps smd uccsdt python develop scfaux rimp2_grad geninterface diana nbo rism lucia nwxc rdmft xtb nwc_columbus,$(KNOWN_MODULE_SUBDIRS) )
 EXP_pnnl = $(EXP_all) python dntmc
 EXP_alldev = develop $(EXP_all)
 EXP_pnnldev = develop $(EXP_pnnl)

src/config/makefile.h

@@ -3810,18 +3810,9 @@ ifdef NWCHEM_LINK_CUDA
 endif
 
 ifdef GWCMPLX
-  ifdef GWEN
-    errorgw:
-$(info  GWCMPLX and GWEN are incompatible )
-$(error )
-  endif
   DEFINES += -DGWCMPLX
 endif
 
-ifdef GWEN
-  DEFINES += -DGWEN
-endif
-
 ifdef GWDEBUG
   DEFINES += -DGWDEBUG
 endif

src/libext/mpich/build_mpich.sh

@@ -45,7 +45,26 @@ else
 	exit 1
     fi
 fi
+#cross compilation
+if [ -x "$(command -v xx-info)" ]; then
+    SHARED_FLAGS+=" --host=$(xx-info triple) "
+    SHARED_FLAGS+=" --build=$(uname -m)-linux-gnu "
+    # 32bit or 64bit arch?
+    arch=$(xx-info march)
+    echo "mpich arch is " $arch
+    if echo $arch |grep -q 32 ; then
+	SHARED_FLAGS+=" --with-cross=../cross32.txt "
+    else
+	SHARED_FLAGS+=" --with-cross=../cross.txt "
+    fi
+fi
+echo SHARED_FLAGS is $SHARED_FLAGS
 ./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
+if [[ "$?" != "0" ]]; then
+    cat config.log
+    echo "MPICH configuration failed"
+    exit 1
+fi
 mkdir -p ../../../lib
 echo
 echo mpich compilation in progress

src/libext/mpich/cross.txt

@@ -0,0 +1,11 @@
+ CROSS_F77_SIZEOF_REAL=4 
+ CROSS_F77_SIZEOF_DOUBLE_PRECISION=8 
+ CROSS_F77_TRUE_VALUE=1 
+ CROSS_F77_FALSE_VALUE=0 
+ CROSS_F77_SIZEOF_INTEGER=4 
+ CROSS_F90_ADDRESS_KIND=8 
+ CROSS_F90_OFFSET_KIND=8 
+ CROSS_F90_INTEGER_KIND=8
+ CROSS_F90_REAL_MODEL=6,37 
+ CROSS_F90_DOUBLE_MODEL=15,307
+ CROSS_F90_INTEGER_MODEL_MAP={9,4,4}

src/libext/mpich/cross32.txt

@@ -0,0 +1,11 @@
+ CROSS_F77_SIZEOF_REAL=4 
+ CROSS_F77_SIZEOF_DOUBLE_PRECISION=8 
+ CROSS_F77_TRUE_VALUE=1 
+ CROSS_F77_FALSE_VALUE=0 
+ CROSS_F77_SIZEOF_INTEGER=4 
+ CROSS_F90_ADDRESS_KIND=4 
+ CROSS_F90_OFFSET_KIND=8 
+ CROSS_F90_INTEGER_KIND=4
+ CROSS_F90_REAL_MODEL=6,37 
+ CROSS_F90_DOUBLE_MODEL=15,307
+ CROSS_F90_INTEGER_MODEL_MAP={9,4,4}

src/libext/openblas/build_openblas.sh

@@ -228,6 +228,7 @@ MAKEJ=" "
 MYMAKE=gmake
 fi
 echo FC is $FC
+echo CC is $CC
 echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ
 echo
 echo OpenBLAS compilation in progress
@@ -236,7 +237,7 @@ echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
 else
- $MYMAKE FC=$FC $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
     tail -500 openblas.log
@@ -248,7 +249,13 @@ fi
 
 mkdir -p ../../lib
 if [[ $(uname -s) == "Linux" ]]; then
-    strip --strip-debug libopenblas*-*.a
+    if [ -x "$(command -v xx-info)" ]; then
+	MYSTRIP=$(xx-info)-strip
+    else
+	MYSTRIP=strip
+    fi
+    echo MYSTRIP is $MYSTRIP
+    $MYSTRIP --strip-debug libopenblas*-*.a
 fi
 cp libopenblas.a ../../lib/libnwc_openblas.a
 #make PREFIX=. install

src/libext/scalapack/build_scalapa.sh

@@ -243,7 +243,7 @@ fi
 #cross-compilation: we set CDEFS
 #https://github.com/Reference-ScaLAPACK/scalapack/commit/1bdf63ec17bf8e827b8c5abd292f0e41bdc2f56e
 CMAKE_EXTRA=" "
-if  [[ ${FC} == frtpx ]] ; then
+if  [[ ${FC} == frtpx ]] ||  [ -x "$(command -v xx-info)" ]; then
     CMAKE_EXTRA="-DCDEFS=Add_"
 fi    
 #skip argument check for gfortran
@@ -293,6 +293,7 @@ if [[ "$?" != "0" ]]; then
     echo " "
     echo "cmake failed"
     echo " "
+    cat $(find . -name *log)
     exit 1
 fi
 make V=0 -j3 scalapack/fast
@@ -304,7 +305,13 @@ if [[ "$?" != "0" ]]; then
 fi
 mkdir -p ../../../lib
 if [[ $(uname -s) == "Linux" ]]; then
-    strip --strip-debug lib/libscalapack.a
+    if [ -x "$(command -v xx-info)" ]; then
+	MYSTRIP=$(xx-info)-strip
+    else
+	MYSTRIP=strip
+    fi
+    echo MYSTRIP is $MYSTRIP
+    $MYSTRIP --strip-debug lib/libscalapack.a
 fi
 cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a
 if [[ "$KNL_SWAP" == "1" ]]; then

src/nwc_columbus/GNUmakefile

@@ -1,6 +1,15 @@
 # $Id$
-
+# check gitlab connectivity
+GITLAB_UP := $(shell ./check_gitlab.sh 2> /dev/null)
+ifndef GITLAB_UP
+$(info cannot download from gitlab)
+$(info stubbing nwc_columbus module)
+OBJ = sifs_stubs.o
+LIBRARY = libnwc_columbus.a
+else
+$(info gitlab connectivity OK)
 SUBDIRS = sifs aoints
+endif
 
 include ../config/makefile.h
 include ../config/makelib.h

src/nwc_columbus/check_gitlab.sh

@@ -0,0 +1,7 @@
+#!/usr/bin/env bash
+rm -f o.tgz
+wget -O o.tgz https://gitlab.com/api/v4/projects/36816383/repository/archive?path=Columbus/source/colib 2> /dev/null
+gzip -d -t o.tgz
+if [ "$?" -eq 0 ]; then
+    echo OK
+fi