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https://github.com/nwchemgit/nwchem.git
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added BUILD_PLUMED to trigger static Plumed install
This commit is contained in:
edoapra
parent
8239d02d44
commit
c0e9ddc3fc
4 changed files with 102 additions and 6 deletions
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@ -3604,6 +3604,15 @@ ifdef USE_SIMINT
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endif
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ifdef BUILD_PLUMED
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NW_CORE_SUBDIRS += libext
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PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
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LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
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DEFINES += -DUSE_PLUMED
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PLUMED_HOME=$(NWCHEM_TOP)/src/libext
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PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
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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)
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endif
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ifdef USE_PLUMED
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DEFINES += -DUSE_PLUMED
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#check presence of plumed command. TODO
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@ -3618,13 +3627,8 @@ ifdef USE_PLUMED
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PLUMED_HOME = $(shell plumed info --configuration|egrep prefix=|head -1|cut -c 8-)
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PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
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PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
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ifeq ($(PLUMED_HASMPI),y)
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DEFINES += -DPLUMED_HASMPI
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endif
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#PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl -lstdc++ -lfftw3 -lz -ldl -llapack -lblas -rdynamic -Wl,-Bsymbolic -fopenmp
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ifdef PLUMED_DYNAMIC_LIBS
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EXTRA_LIBS += -L$(PLUMED_HOME)/lib -lplumed $(PLUMED_DYNAMIC_LIBS)
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else
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ifndef PLUMED_DYNAMIC_LIBS
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errorplumed:
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$(info )
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$(info PLUMED info command not returning the expected output)
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@ -3632,6 +3636,12 @@ ifdef USE_PLUMED
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$(info )
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endif
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endif
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ifdef PLUMED_DYNAMIC_LIBS
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EXTRA_LIBS += -L$(PLUMED_HOME)/lib -lplumed $(PLUMED_DYNAMIC_LIBS)
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endif
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ifeq ($(PLUMED_HASMPI),y)
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DEFINES += -DPLUMED_HASMPI
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endif
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#TBLITE
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@ -25,6 +25,9 @@ endif
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ifdef USE_TBLITE
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SUBDIRS += tblite
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endif
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ifdef BUILD_PLUMED
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SUBDIRS += plumed
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endif
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include ../config/makelib.h
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19
src/libext/plumed/GNUmakefile
Normal file
19
src/libext/plumed/GNUmakefile
Normal file
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@ -0,0 +1,19 @@
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#$Id$
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# makefile,v 1.8 1994/12/05 20:37:08 og845 Exp
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# $Id: GNUmakefile 26876 2015-02-24 06:32:05Z edo $
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include ../../config/makefile.h
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../lib/libplumed.a:
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./build_plumed.sh
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LIB_TARGETS += scalapack
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include ../../config/makelib.h
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clean:
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@rm -rf plumed* ../lib/libplu* ../bin/plumed* ../include/plumed*
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64
src/libext/plumed/build_plumed.sh
Executable file
64
src/libext/plumed/build_plumed.sh
Executable file
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@ -0,0 +1,64 @@
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#!/usr/bin/env bash
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#set -ex
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if [[ -z "${NWCHEM_TOP}" ]]; then
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dir3=$(dirname `pwd`)
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dir2=$(dirname "$dir3")
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NWCHEM_TOP=$(dirname "$dir2")
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fi
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if [[ "$BLAS_SIZE" == 4 ]] && [[ -z "$USE_64TO32" ]] ; then
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if [[ "$NWCHEM_TARGET" != "LINUX" ]] && [[ "$NWCHEM_TARGET" != "MACX" ]] ; then
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echo USE_64TO32 must be set when BLAS_SIZE=4 on 64-bit architectures
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exit 1
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fi
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fi
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if [[ ! -z "$BUILD_OPENBLAS" ]] ; then
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BLASOPT="-L`pwd`/../lib -lnwc_openblas -lpthread"
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fi
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plumed_branch=cvhd
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githubuser=edoapra
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#plumed_branch=master
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#githubuser=plumed
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#rm -rf plumed2
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echo executing git clone --depth=1 -b "$plumed_branch" https://github.com/"$githubuser"/plumed2 plumed2
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git clone --depth=1 -b $plumed_branch https://github.com/$githubuser/plumed2 plumed2
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cd plumed2
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if [[ -z "${FC}" ]]; then
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FC=gfortran
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fi
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FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
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pkg-config --exists fftw3
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if [[ "$?" == 0 ]]; then
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LDFLAGS_EXTRA+=`pkg-config --libs fftw3`
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fi
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if [[ "${FC_EXTRA}" == "gfortran" ]]; then
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LDFLAGS_EXTRA+=" -L"`${FC} -print-file-name=libgfortran.a|sed -e s/libgfortran.a//`" -lgfortran"
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fi
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if [[ "$BLAS_SIZE" == 8 ]]; then
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ILP64=--enable-ilp64
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else
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ILP64=" "
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fi
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echo LDFLAGS_EXTRA is "$LDFLAGS_EXTRA"
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MODULES_EXTRA="--enable-modules=+cvhd"
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echo executing the command \
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./configure "$MODULES_EXTRA" --disable-mpi --disable-gsl --disable-shared \
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"$ILP64" \
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LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \
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LIBS="$BLASOPT $LDFLAGS_EXTRA" \
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--prefix=$NWCHEM_TOP/src/libext
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./configure "$MODULES_EXTRA" --disable-mpi --disable-gsl --disable-shared\
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"$ILP64" \
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LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \
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LIBS="$BLASOPT $LDFLAGS_EXTRA" \
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--prefix=$NWCHEM_TOP/src/libext
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make -j4
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if [[ "$?" != "0" ]]; then
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echo " "
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echo "compilation failed"
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echo " "
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exit 1
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fi
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make install
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cd ..
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#cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a
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