Merge pull request #68 from prckent/Add_QE_to_tests

Add qe to tests
QMCPACK · Jan 18, 2017 · 5a2f6ab · 5a2f6ab
2 parents 3ba0a3e + aaff966
commit 5a2f6ab
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Showing 3 changed files with 33 additions and 6 deletions.
diff --git a/CMake/ctest_script.cmake b/CMake/ctest_script.cmake
@@ -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()

diff --git a/external_codes/quantum_espresso/download_and_patch_qe5.3.0.sh b/external_codes/quantum_espresso/download_and_patch_qe5.3.0.sh
@@ -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

diff --git a/tests/test_automation/nightly_ornl_oxygen.sh b/tests/test_automation/nightly_ornl_oxygen.sh
@@ -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
-