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Merge pull request #1232 from edoapra/nmcoef2c-error

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ELPA update
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NWChem: Open Source High-Performance Computational Chemistry 2026-01-13 13:38:02 -08:00 • committed by GitHub
commit c574f066f4
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1 changed files with 8 additions and 28 deletions
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36
src/libext/elpa/build_elpa.sh
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@ -2,9 +2,8 @@
#set -v
arch=`uname -m`
#SHORTVERSION=2021.11.001
SHORTVERSION=2025.01.002
#VERSION=new_release_${SHORTVERSION}
VERSION=${SHORTVERSION}
SHORTVERSION=2023.05.001
VERSION=new_release_${SHORTVERSION}
echo mpif90 is `which mpif90`
if [ -f elpa-${VERSION}.tar.gz ]; then
echo "using existing" elpa-${VERSION}.tar.gz
@ -12,17 +11,8 @@ else
rm -rf elpa*
# echo curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
echo curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz
tries=1 ; until [ "$tries" -ge 6 ] ; do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz
# check tar.gz integrity
echo check tar.gz integrity
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then echo "download successful"; break ; fi
tries=$((tries+1)) ; done
echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
fi
tar xzf elpa-${VERSION}.tar.gz
ln -sf elpa-${VERSION} elpa
@ -175,17 +165,6 @@ echo MPICH_CC is "$MPICH_CC"
if [[ -z "$MPICH_CXX" ]] ; then
export MPICH_CXX="$CXX"
fi
if [[ -z "$OMPI_FC" ]] ; then
export OMPI_FC="$FC"
fi
echo OMPI_FC is "$OMPI_FC"
if [[ -z "$OMPI_CC" ]] ; then
export OMPI_CC="$CC"
fi
echo OMPI_CC is "$OMPI_CC"
if [[ -z "$OMPI_CXX" ]] ; then
export OMPI_CXX="$CXX"
fi
#Intel MPI
if [[ -z "$I_MPI_F90" ]] ; then
export I_MPI_F90="$FC"
@ -289,7 +268,6 @@ echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
CFLAGS="$MYCFLAGS" \
FCFLAGS="$MYFCFLAGS" \
--enable-option-checking=fatal \
--disable-openmp \
--disable-dependency-tracking \
--disable-shared --enable-static \
--disable-c-tests \
@ -304,7 +282,9 @@ unset SCALAPACK_LDFLAGS
echo mpif90 is `which mpif90`
echo MPIF90 is "$MPIF90"
if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS
if [[ "$?" != "0" ]]; then
echo " "
echo "Elpa compilation failed"
@ -313,7 +293,7 @@ if [[ "$?" != "0" ]]; then
cat config.log
exit 1
fi
make V=0 install
# make V=0 install
cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa