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Merge pull request #1251 from edoapra/libomp

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ELPA updates
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NWChem: Open Source High-Performance Computational Chemistry 2026-02-24 09:23:39 -08:00 • committed by GitHub
commit e44642d370
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2 changed files with 55 additions and 18 deletions
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50
contrib/getfiles.nwchem
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@ -7,21 +7,51 @@ wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz
cd $NWCHEM_TOP/src/libext/openblas
VERSION=0.3.29
rm -rf OpenBLAS*gz
rm -rf OpenBLAS*
tries=1 ; until [ "$tries" -ge 6 ] ; do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ;
# check tar.gz integrity
gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
rm -rf OpenBLAS*
tries=1
until [ "$tries" -ge 6 ]
do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ;
# check tar.gz integrity
gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
cd $NWCHEM_TOP/src/libext/scalapack
#scalapack
COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
rm -f scalapack-$COMMIT.zip
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
echo "downloading" "scalapack-$COMMIT.tar.gz"
rm -rf scalapack-$COMMIT.tar.gz scalapack*
tries=1
until [ "$tries" -ge 6 ]
do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz
# check tar.gz integrity
gzip -t scalapack-$COMMIT.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1))
done
#ELPA
cd $NWCHEM_TOP/src/libext/elpa
rm -rf elpa*tar.gz elpa*
SHORTVERSION=2025.06.002
VERSION=new_release_${SHORTVERSION}
# 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
tries=1
until [ "$tries" -ge 6 ]
do
if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi
echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${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-${VERSION}.tar.gz
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
#caching
if [ ! -z "$1" ]; then
rsync -av $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz "$1"/.
rsync -av $NWCHEM_TOP/src/libext/openblas/OpenBLAS*gz "$1"/.
rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*zip "$1"/.
rsync -av $NWCHEM_TOP/src/libext/elpa/elpa*tar.gz "$1"/.
fi

23
src/libext/elpa/build_elpa.sh
View file

@ -24,17 +24,24 @@ if [ -f elpa-${VERSION}.tar.gz ]; then
echo "using existing" elpa-${VERSION}.tar.gz
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
tries=1
until [ "$tries" -ge 6 ]
ELPA_URL=("https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz" \
"https://web.archive.org/web/20260214233634/https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2025.06.002/elpa-new_release_2025.06.002.tar.gz")
# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
for url in "${ELPA_URL[@]}"
do
if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi
echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${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 using $url
tries=1
until [ "$tries" -ge 3 ]
do
if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi
curl -L --progress-bar $url -o elpa-${VERSION}.tar.gz
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1))
done
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
done
fi
tar xzf elpa-${VERSION}.tar.gz
ln -sf elpa-${VERSION} elpa