Building TEM with cmake-built QE not supported

[elcorto]

mala/external_modules/total_energy_module/build_total_energy_module.sh needs to be adapted to work with a QE built with cmake. Note that the traditional configure + make works, this is just for documenting the issue.

Below are the build steps (HZDR hemera cluster) and things that need to be fixed.

$ srun --time=02:00:00 -A haicu -p haicu_a100,gpu,defq -n16 --pty bash -l -i
$ ml gcc/7.3.0 openmpi/4.1.1 fftw/3.3.10-ompi411 cmake/3.26.1 openblas/haswell/0.3.6

$ cd soft/git
$ git clone git@gitlab.com:QEF/q-e.git
$ cd q-e
$ git checkout qe-7.2
$ rm -rf build
$ find . -regextype posix-extended -regex '.+\.(so|o|a|mod)$' | xargs rm
$ mkdir build
$ cd build
$ cmake ../ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=gcc -DBUILD_SHARED_LIBS=yes -DQE_FFTW_VENDOR=FFTW3 -DBLA_VENDOR=OpenBLAS
$ make -j16 pw
$ ctest -j16

Check lib paths.

$ grep -E '^(LAPACK|BLAS|FFTW)' CMakeCache.txt | grep -v :INTERNAL
BLAS_openblas_LIBRARY:FILEPATH=/trinity/shared/pkg/numlib/openblas/0.3.6/haswell/gcc/7.3.0/lib/libopenblas.so
FFTW3_DOUBLE:FILEPATH=/trinity/shared/pkg/numlib/fftw/3.3.10/gcc/7.3.0/openmpi/4.1.1/lib/libfftw3.so
FFTW3_INCLUDE_DIRS:PATH=/trinity/shared/pkg/numlib/fftw/3.3.10/gcc/7.3.0/openmpi/4.1.1/include
LAPACK_openblas_LIBRARY:FILEPATH=/trinity/shared/pkg/numlib/openblas/0.3.6/haswell/gcc/7.3.0/lib/libopenblas.so

Adapt build_total_energy_module.sh

linalg="-L/trinity/shared/pkg/numlib/openblas/0.3.6/haswell/gcc/7.3.0/lib/ -I/trinity/shared/pkg/numlib/openblas/0.3.6/haswell/gcc/7.3.0/include/ -lopenblas"
fftw="-L/trinity/shared/pkg/numlib/fftw/3.3.10/gcc/7.3.0/openmpi/4.1.1/lib/ -I/trinity/shared/pkg/numlib/fftw/3.3.10/gcc/7.3.0/openmpi/4.1.1/include -lfftw3"

Issues:

• all compiled object files are in q-e/build, need to adapt paths in build_total_energy_module.sh
• using $root_dir/build instead of $root_dir is not enough, e.g. there is no $root_dir/build/PW/src
• check if all linker -L and and include -I paths need to be adapted
• not sure where to copy the src=${mod_name}.f90 file as we do in cp -v $src $pw_src_path/ where $pw_src_path=$root_dir/PW/src
• $root_dir/XClib/xc_lib.a is not build, also not in $root_dir/build/XClib, what to link instead?