Installation
Compile script for CHAMP using Intel oneAPI compiler suite
To install CHAMP using cmake you need to run the following commands:
cmake -S. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DBLAS_LIBRARIES="-qmkl=parallel"
cmake --build build -j 8
The first command is only required to set up the build directory and needs to be executed only once. An additional flag in the second line --clean-first is required to clean the build directory before compiling.
CMAKE Options
To enable TREXIO library:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_TREXIO=yes
To enable QMCkl library:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_QMCKL=yes
To enable/disable vectorization based on the architecture:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DVECTORIZED=yes | no | auto
Clean and build:
cmake --build build --clean-first
To specify non-standard path of HDF5 library:
-DHDF5_LIBRARIES=/path/to/lib/libhdf5.so -DHDF5_INCLUDE_DIRS=/path/to/include
To specify non-standard path of TREXIO library:
-DTREXIO_LIBRARY=/path/to/lib/libtrexio.so -DTREXIO_INCLUDE_DIR=/path/to/include