diff --git a/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config new file mode 100755 index 0000000000000000000000000000000000000000..df2e0779ac3d657f61b6397352cb6a6c44c0e848 --- /dev/null +++ b/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config @@ -0,0 +1,120 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +QuantumPackage/qp2/2.2.2 + +[DEPENDENCY] +set -e +module purge +./jarvis -install hpckit/2025.3.30 any +module use ./software/utils/hpckit/2025.3.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.2.0/bishengmodule +module load bisheng/hmpi25.0.0/hmpi +module load bisheng/kml25.0.0/kml +module unload bisheng/kml25.0.0/kspblas/omp +module unload bisheng/kml25.0.0/kvml/serial +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90 +./jarvis -install python3/3.9.9 bisheng+mpi +module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0 +module load python3/3.9.9 +./jarvis -install hdf5/1.12.1/clang bisheng+mpi +module load hdf5-clang/1.12.1 + +mkdir -p ${JARVIS_ROOT}/software/apps/qp2 +git clone https://github.com/QuantumPackage/qp2.git -b v2.2.2 ${JARVIS_ROOT}/software/apps/qp2 +cd ${JARVIS_ROOT}/software/apps/qp2 +git submodule update --init --recursive + +[ENV] +module purge +module use ./software/utils/hpckit/2025.3.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.2.0/bishengmodule +module load bisheng/hmpi25.0.0/hmpi +module load bisheng/kml25.0.0/kml +module unload bisheng/kml25.0.0/kspblas/omp +module unload bisheng/kml25.0.0/kvml/serial +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90 +module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0 +module load python3/3.9.9 +module load hdf5-clang/1.12.1 + +[APP] +app_name = qp2 +build_dir = ${JARVIS_ROOT}/software/apps/qp2 +binary_dir = +case_dir = ${JARVIS_ROOT}/software/apps/qp2 + +[BUILD] +sed -i 's/CC=gcc/CC=mpicc/g' configure +sed -i 's/CXX=g++/CXX=mpicxx/g' configure +# compiler zlib warning: -Wdeprecated-non-prototype +sed -i '328s/\(.\/configure\)/CFLAGS="-O3 -fPIC -Wno-deprecated-non-prototype" \1/' configure +# fix compiler zeromq error: ISO C++ requires the name after '::~generic_mtrie_t ()' +sed -i '282a\ sed -i \"s\/\\~generic_mtrie_t\/\\~generic_mtrie_t\\/\" src\/generic_mtrie_impl.hpp' configure +#If you don't have HDF5, use trexio-nohdf5,; use trexio need add --with-hdf5=$HDF5_PATH +sed -i '235s/$/\ CPPFLAGS="-I\${JARVIS_UTILS}\/hpckit\/2025.3.30\/HPCKit\/25.0.0\/hmpi\/bisheng\/hmpi\/include" --with-hdf5=\${JARVIS_LIBS}\/bisheng4.2.0\/hmpi25.0.0\/hdf5-clang\/1.12.1/' configure +sed -i 's/make check \&\&//' configure +./configure -i zlib +./configure -i ninja +./configure -i zeromq +./configure -i trexio +./configure -i f77zmq +./configure -i gmp +./configure -i ocaml +./configure -i docopt +./configure -i resultsFile +cp -ar include/f77_zmq_free.h src/zmq/ +cp -ar include/trexio_f.f90 src/trexio/ + +sed -i 's/zexp(/cexp(/g' src/ao_one_e_ints/one_e_Coul_integrals_cosgtos.irp.f +sed -i 's/zexp(/cexp(/g' src/utils/cpx_erf.irp.f +sed -i 's/zexp(/cexp(/g' src/utils/cgtos_utils.irp.f +sed -i 's/zsqrt(/csqrt(/g' src/ao_one_e_ints/one_e_Coul_integrals_cosgtos.irp.f +sed -i 's/zsqrt(/csqrt(/g' src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f +sed -i 's/zsqrt(/csqrt(/g' src/utils/cgtos_one_e.irp.f +sed -i 's/zsqrt(/csqrt(/g' src/utils/cgtos_utils.irp.f +sed -i 's/derf(/erf(/g' src/utils/cpx_erf.irp.f +sed -i 's/derf(/erf(/g' src/utils/integration.irp.f +sed -i 's/derf(/erf(/g' src/utils/util.irp.f +sed -i 's/derf/erf/g' src/dft_utils_func/routines_exc_sr_lda.irp.f + +cat > config/flang_hmpi.cfg < config/gfortran_hmpi.cfg <