QCMaquis compilation issue

[valerie-vallet]

I have problems compiling NEVPT2 and DMRG on our cluster, though I load all the appropriate modules: module purge module load intel/2018 module load hdf5/1.12.1 module load boost/1.77.0 module load gcc/9.4.0 module load python2/2.7.16 module load fftw module load python3/3.6.5 module load cmake module load gsl

mkdir build cd build

export FC="ifort -mcmodel=large" export CC=icc export CXX=icpc export LDFLAGS="-L/share/apps/hdf5/1.12.1/lib" export LIBS="-lhdf5 -lhdf5_cxx"

and use cmake -DOPENMP=ON -DLINALG=MKL -DTOOLS=ON -DFDE=ON -DHDF5=ON -DDMRG=ON -DNEVPT2=ON -DCMAKE_INSTALL_PREFIX=/home/pcmt/OpenMolcas/OpenMolcas-20220916 -DHDF5_DIR=/share/apps/hdf5/1.12.1 -DHDF5_INCLUDE_DIRS=/share/apps/hdf5/1.12.1/include -D QCMaquis_NAME="Valerie Vallet" -D QCMaquis_EMAIL="[email protected]" ..

I get the following error message: NECI interface DISABLED EFP interface DISABLED GEN1INT support DISABLED libwfa support DISABLED CMake Error at CMakeLists.txt:2302 (message): NEVPT2 support requires enabling HDF5 too.

While HDF5 is loaded. Can you please help me with the instructions I could not find on the installation webpage ?

Thanks a lot in advance, Valérie

[stknecht]

Dear Valérie, at first glance I cannot see why the configuration should go wrong with HDF5. Does the installation succeed if you disable NEVPT2, that is does OpenMolcas correctly detect HDF5? One thing to note. QCMaquis will most likely not work with Intel compilers. In the past, we had issues with it and if possible, I would recommend to use gcc instead. We are currently refactoring QCMaquis and plan to make the refactored code available most likely in spring 2023. This version should support more compilers and will also have MPI support.