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Update ctest script to pass QE_BIN and enable Quantum Espresso testing. Add force to patch script for when run on top of existing source. Add building and caching of QE to Intel2015 builds on oxygen

This commit is contained in:
Paul Kent 2017-01-18 14:43:10 -05:00
parent 162638c93c
commit aaff9669d1
3 changed files with 33 additions and 6 deletions
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1
CMake/ctest_script.cmake
View File

@ -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()

2
external_codes/quantum_espresso/download_and_patch_qe5.3.0.sh
View File

@ -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

36
tests/test_automation/nightly_ornl_oxygen.sh
View File

@ -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
@ -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
@ -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
@ -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
@ -272,5 +300,3 @@ echo "ERROR: No directory ${test_path}"
exit 1
fi
fi