RHL_Miquel - Open-Quantum-Platform/openqp GitHub Wiki
OQP installation in rheticus
Step 0: load libraries
module load userspace/all intel-mkl/64/2018.3.222 gcc/13.2.0 openmpi/gcc132-5.0.2
python3/3.8.6
Step 1: install cmake/3.2.0
wget https://github.com/Kitware/CMake/releases/download/v3.29.0/cmake-3.29.0.tar.gz
tar xvvf cmake-3.29.0.tar.gz
cd cmake-3.29.0
./configure —prefix=PATH_TO_CMAKE
make -j20
make install
export PATH=$PATH:PATH_TO_CMAKE
Step 2: install OQP prerequisites Might need:
pip3 install --user setuptools
pip3 install —user wheel
Required by OQP:
pip3 install numpy --user
pip3 install scipy --user
pip3 install cffi --user
pip3 install libdlfind --user
pip3 install dftd4 —user
Step 3: install OQP
git clone ssh://[email protected]:21022/open-quantum-package/modules.git
tar xvvf modules-main.tar.bz2
cd modules-main
cmake -B build -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc
-DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran
-DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF
make -C build install -j20
cd pyoqp
pip3 install . —user
Step 4: verify OQP installation
export OQP_ROOT=PATH_TO_OQP
export OMP_NUM_THREADS=4
export LD_LIBRARY_PATH=$OQP_ROOT/lib:$LD_LIBRARY_PATH
export MKL_INTERFACE_LAYER="@_MKL_INTERFACE_LAYER@"
export MKL_THREADING_LAYER=SEQUENTIAL
cd $OQP_ROOT/examples
oqp_test
cat test_log.txt If everything went well:
[…]
PyOQP test case 26
PyOQP input file /scratch/mhuix/OQP/modules-main/examples/OPT/C2H4_BHHLYP-
MRSFTDDFT_MECI.inp
PyOQP reference data /scratch/mhuix/OQP/modules-main/examples/OPT/C2H4_BHHLYP-
MRSFTDDFT_MECI.json
PyOQP checking OQP::DM_A ... passed (0.00000000)
PyOQP checking OQP::DM_B ... passed (0.00000000)
PyOQP checking OQP::FOCK_A ... passed (0.00000002)
PyOQP checking OQP::FOCK_B ... passed (0.00000002)
PyOQP checking OQP::E_MO_A ... passed (0.00000000)
PyOQP checking OQP::E_MO_B ... passed (0.00000000)
PyOQP checking OQP::Hcore ... passed (0.00000013)
PyOQP checking OQP::SM ... passed (0.00000001)
PyOQP checking OQP::TM ... passed (0.00000001)
PyOQP checking OQP::XINTS ... passed (0.00000000)
PyOQP checking OQP::WAO ... passed (0.00000990)
PyOQP checking atoms ... passed (0.00000000)
PyOQP checking coord ... passed (0.00000000)
PyOQP checking energy ... passed (0.00000000)
PyOQP checking td_energies ... passed (0.00000000)
PyOQP checking grad ... passed (0.00000255)
PyOQP test jobs finished
Exit code PASSED