From c0e9ddc3fc51a65feabc864cebb2dbae9975a806 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 4 May 2022 16:51:12 -0700
Subject: [PATCH] added BUILD_PLUMED to trigger static Plumed install

---
 src/config/makefile.h             | 22 ++++++++---
 src/libext/GNUmakefile            |  3 ++
 src/libext/plumed/GNUmakefile     | 19 +++++++++
 src/libext/plumed/build_plumed.sh | 64 +++++++++++++++++++++++++++++++
 4 files changed, 102 insertions(+), 6 deletions(-)
 create mode 100644 src/libext/plumed/GNUmakefile
 create mode 100755 src/libext/plumed/build_plumed.sh

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 53f85f34ab..997a099700 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3604,6 +3604,15 @@ ifdef USE_SIMINT
 endif
 
 
+ifdef BUILD_PLUMED
+    NW_CORE_SUBDIRS += libext
+    PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+    LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
+    DEFINES += -DUSE_PLUMED
+    PLUMED_HOME=$(NWCHEM_TOP)/src/libext
+    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
+endif
 ifdef USE_PLUMED
     DEFINES += -DUSE_PLUMED
     #check presence of plumed command. TODO
@@ -3618,13 +3627,8 @@ ifdef USE_PLUMED
     PLUMED_HOME = $(shell plumed info --configuration|egrep prefix=|head -1|cut -c 8-)
     PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
     PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
-    ifeq ($(PLUMED_HASMPI),y)
-        DEFINES += -DPLUMED_HASMPI
-    endif
     #PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl  -lstdc++ -lfftw3 -lz -ldl -llapack -lblas   -rdynamic -Wl,-Bsymbolic -fopenmp 
-    ifdef PLUMED_DYNAMIC_LIBS
-        EXTRA_LIBS += -L$(PLUMED_HOME)/lib -lplumed $(PLUMED_DYNAMIC_LIBS)
-    else
+    ifndef PLUMED_DYNAMIC_LIBS
         errorplumed:
 	    $(info )
 	    $(info  PLUMED info command not returning the expected output)
@@ -3632,6 +3636,12 @@ ifdef USE_PLUMED
 	    $(info )
     endif
 endif
+    ifdef PLUMED_DYNAMIC_LIBS
+        EXTRA_LIBS += -L$(PLUMED_HOME)/lib  -lplumed  $(PLUMED_DYNAMIC_LIBS)
+    endif
+    ifeq ($(PLUMED_HASMPI),y)
+        DEFINES += -DPLUMED_HASMPI
+    endif
 
 
 #TBLITE
diff --git a/src/libext/GNUmakefile b/src/libext/GNUmakefile
index 3bee7286fb..72d0de6f68 100644
--- a/src/libext/GNUmakefile
+++ b/src/libext/GNUmakefile
@@ -25,6 +25,9 @@ endif
 ifdef USE_TBLITE
     SUBDIRS += tblite
 endif
+ifdef BUILD_PLUMED
+    SUBDIRS += plumed
+endif
 
 include ../config/makelib.h
 
diff --git a/src/libext/plumed/GNUmakefile b/src/libext/plumed/GNUmakefile
new file mode 100644
index 0000000000..419382bddc
--- /dev/null
+++ b/src/libext/plumed/GNUmakefile
@@ -0,0 +1,19 @@
+#$Id$
+# makefile,v 1.8 1994/12/05 20:37:08 og845 Exp
+
+# $Id: GNUmakefile 26876 2015-02-24 06:32:05Z edo $
+
+include ../../config/makefile.h
+
+
+../lib/libplumed.a:
+	./build_plumed.sh 
+LIB_TARGETS += scalapack
+
+include ../../config/makelib.h
+
+clean:
+	@rm -rf  plumed* ../lib/libplu* ../bin/plumed* ../include/plumed*
+
+
+
diff --git a/src/libext/plumed/build_plumed.sh b/src/libext/plumed/build_plumed.sh
new file mode 100755
index 0000000000..1d7dd5f5f4
--- /dev/null
+++ b/src/libext/plumed/build_plumed.sh
@@ -0,0 +1,64 @@
+#!/usr/bin/env bash
+#set -ex
+if [[  -z "${NWCHEM_TOP}" ]]; then
+    dir3=$(dirname `pwd`)
+    dir2=$(dirname "$dir3")
+    NWCHEM_TOP=$(dirname "$dir2")
+fi
+
+if [[ "$BLAS_SIZE" == 4 ]] && [[ -z "$USE_64TO32"   ]] ; then
+    if [[ "$NWCHEM_TARGET" != "LINUX" ]] && [[ "$NWCHEM_TARGET" != "MACX" ]] ; then
+    echo USE_64TO32 must be set when BLAS_SIZE=4 on 64-bit architectures
+    exit 1
+    fi
+fi
+if [[ ! -z "$BUILD_OPENBLAS"   ]] ; then
+    BLASOPT="-L`pwd`/../lib -lnwc_openblas -lpthread"
+fi
+plumed_branch=cvhd
+githubuser=edoapra
+#plumed_branch=master
+#githubuser=plumed
+#rm -rf plumed2
+echo executing git clone --depth=1 -b "$plumed_branch" https://github.com/"$githubuser"/plumed2 plumed2
+git clone --depth=1 -b $plumed_branch https://github.com/$githubuser/plumed2 plumed2
+cd plumed2
+if [[  -z "${FC}" ]]; then
+    FC=gfortran
+fi
+FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+pkg-config  --exists fftw3
+if [[ "$?" == 0 ]]; then
+    LDFLAGS_EXTRA+=`pkg-config --libs fftw3`
+fi
+if [[  "${FC_EXTRA}" == "gfortran" ]]; then
+    LDFLAGS_EXTRA+=" -L"`${FC} -print-file-name=libgfortran.a|sed -e s/libgfortran.a//`" -lgfortran"
+fi
+if [[ "$BLAS_SIZE" == 8 ]];  then
+   ILP64=--enable-ilp64 
+else
+    ILP64=" "
+fi
+echo LDFLAGS_EXTRA is "$LDFLAGS_EXTRA"
+MODULES_EXTRA="--enable-modules=+cvhd"
+echo executing the command \
+./configure "$MODULES_EXTRA" --disable-mpi --disable-gsl  --disable-shared \
+	    "$ILP64" \
+	    LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \
+	    LIBS="$BLASOPT $LDFLAGS_EXTRA" \
+	    --prefix=$NWCHEM_TOP/src/libext
+./configure "$MODULES_EXTRA" --disable-mpi  --disable-gsl  --disable-shared\
+	    "$ILP64" \
+	    LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \
+	    LIBS="$BLASOPT $LDFLAGS_EXTRA" \
+	    --prefix=$NWCHEM_TOP/src/libext
+make  -j4
+if [[ "$?" != "0" ]]; then
+    echo " "
+    echo "compilation failed"
+    echo " "
+    exit 1
+fi
+make install
+cd ..
+#cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a