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Add qe to tests #68

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merged 2 commits into from
Jan 18, 2017
Merged

Add qe to tests #68

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162638c
Merge pull request #1 from QMCPACK/develop
prckent Jan 16, 2017
aaff966
Update ctest script to pass QE_BIN and enable Quantum Espresso testin…
prckent Jan 18, 2017
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1 change: 1 addition & 0 deletions CMake/ctest_script.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -197,6 +197,7 @@ IF ( NOT DEFINED CMAKE_TOOLCHAIN_FILE )
SET( CTEST_OPTIONS "${CTEST_OPTIONS};-DCMAKE_BUILD_TYPE:STRING=${CMAKE_BUILD_TYPE}" )
SET( CTEST_OPTIONS "${CTEST_OPTIONS};-DQMC_DATA='${QMC_DATA}'" )
SET( CTEST_OPTIONS "${CTEST_OPTIONS};-DQMC_CUDA='${QMC_CUDA}'" )
SET( CTEST_OPTIONS "${CTEST_OPTIONS};-DQE_BIN='${QE_BIN}'" )
ELSE()
SET( CTEST_OPTIONS "${CTEST_OPTIONS};-DCMAKE_TOOLCHAIN_FILE='${CMAKE_TOOLCHAIN_FILE}'" )
ENDIF()
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2 changes: 1 addition & 1 deletion external_codes/quantum_espresso/download_and_patch_qe5.3.0.sh
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Expand Up @@ -31,7 +31,7 @@ echo --- Also check $qeurl is valid - perhaps the files have moved online.
echo --- Please advise QMCPACK Developers via Google Groups if this problem persists
else
cd ${codename}
patch -p1 -i ../add_pw2qmcpack_to_${codename}.diff
patch -f -p1 -i ../add_pw2qmcpack_to_${codename}.diff
cd ..
if [ -e $codename/PP/src/pw2qmcpack.f90 ]; then
echo --- SUCCESS: ${codename} patched for pw2qmcpack converter
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36 changes: 31 additions & 5 deletions tests/test_automation/nightly_ornl_oxygen.sh
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Expand Up @@ -30,6 +30,7 @@ if [ -e qmcpack/CMakeLists.txt ]; then

echo --- Starting test builds and tests

#Caution: intel2015 also builds QE and sets QE_BIN directory. Should be run ahead of intel2015_complex, intel2015_cuda
for sys in build_intel2017 build_intel2017_complex build_gcc_mkl build_gcc_cuda build_intel2017_mixed build_intel2017_complex_mixed build_gcc_mkl_complex build_intel2015 build_intel2015_complex build_intel2015_cuda build_gcc build_gcc_complex
do

Expand Down Expand Up @@ -107,7 +108,34 @@ case $sys in
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Release
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
#For Intel2015 we also setup QE
export QE_VERSION=5.3.0
export QE_BIN=${test_dir}/${sys}_QE/espresso-${QE_VERSION}/bin
echo --- QE_BIN set to ${QE_BIN}
if [ ! -e ${QE_BIN}/pw.x ]; then
# Start from clean build if no final executable present
if [ -e ${test_dir}/${sys}_QE ]; then
rm -r -f ${test_dir}/${sys}_QE
fi
mkdir ${test_dir}/${sys}_QE

cd ${test_dir}/${sys}_QE
cp -p ../qmcpack/external_codes/quantum_espresso/*${QE_VERSION}* .
./download_and_patch_qe${QE_VERSION}.sh
cd espresso-${QE_VERSION}
./configure --with-hdf5 HDF5_DIR=/usr/local/ MPIF90=mpiifort F90=mpiifort
# Espresso incorrect assumes we are using OpenMPI when IntelMPI is enabled.
# Update make.sys so correct MKL BLACS linked
mv make.sys make.sys_orig
sed 's/mkl_blacs_openmpi_lp64/mkl_blacs_intelmpi_lp64/' make.sys_orig >make.sys
make -j 24 pwall
cd ..

cd ${test_dir}/${sys}
else
echo -- Found existing QE ${QE_VERSION} executable
fi
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
Expand Down Expand Up @@ -214,7 +242,7 @@ case $sys in
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Complex-Release
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
Expand All @@ -241,7 +269,7 @@ case $sys in
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-CUDA-Release
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQMC_CUDA=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQMC_CUDA=1 -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
Expand Down Expand Up @@ -272,5 +300,3 @@ echo "ERROR: No directory ${test_path}"
exit 1
fi

fi