Installing patched Quantum espresso with QMC-PACK on Aurora error with lqe_clib_esh5

[Shubhang Goswami]

hello,

I am installing Quantum espresso 6.8 patched for qmcpack on argonne.

I was able to git install 6.8 and use the patch provided by add_pw2qmcpack_to_qe-6.8.diff , ran that and then followed the steps. I loaded the modules

module load oneapi/eng-compiler/2024.07.30.002

module load cmake hdf5/1.14.3 boost/1.84.0

Then I ran

 cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 \

 -DQE_ENABLE_HDF5=ON  \
 -DHDF5_INCLUDE_DIR=/opt/aurora/24.180.3/spack/unified/0.8.0/install/linux-sles15-x86_64/oneapi-2024.07.30.002/hdf5-1.14.3-wlsvb67/include   \      

 -DHDF5_LIBRARY=/opt/aurora/24.180.3/spack/unified/0.8.0/install/linux-sles15-x86_64/oneapi-2024.07.30.002/hdf5-1.14.3-wlsvb67/lib/libhdf5.so \

 -DQE_ENABLE_PLUGINS=pw2qmcpack  ..

Which ran fine, but when I try to do

make -j

I get the following error

ld: cannot find -lqe_clib_esh5: No such file or directory
make[2]: *** [PP/CMakeFiles/qe_pp_pw2qmcpack_exe.dir/build.make:135: bin/pw2qmcpack.x] Error 1
make[1]: *** [CMakeFiles/Makefile2:7705: PP/CMakeFiles/qe_pp_pw2qmcpack_exe.dir/all] Error 2

I dont know how to resole this as I dont know where I cna find this clib_esh5, I even ran find . -name "libqe_clib_esh5*" and it didnt return anything

There does seem to be qmcpack-4.0.0/external_codes/quantum_espresso/qe-6.8/clib/esh5_interfaces.c but not sure if thats connected to lqe_clib_esh5

Any advice or help will be super beneficial

Sincerely,

Shubhang

[Paul R. C. Kent]

Unless you have a need for 6.8, have you tried using the latest release of Quantum ESPRESSO and the modern cmake installation route?  Just add -DQE_ENABLE_PLUGINS=pw2qmcpack to the cmake line. No other steps needed.