diff --git a/templates/ir2tb/data.ir2tb.arm-920.cpu.config b/templates/ir2tb/data.ir2tb.arm-920.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..8c35ccb925e8ce4f428bf179858d180259fbf397 --- /dev/null +++ b/templates/ir2tb/data.ir2tb.arm-920.cpu.config @@ -0,0 +1,76 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +IRVSP-master https://github.com/zjwang11/IRVSP/archive/refs/heads/master.zip IRVSP-master.zip + +[DEPENDENCY] +module purge +./jarvis -install bisheng/4.1.0 com +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=clang CXX=clang++ FC=flang + +./jarvis -install hmpi/2.4.0 clang +module use ${JARVIS_ROOT}/software/moduledeps/ +module load bisheng4.1.0/hmpi/2.4.0 + +./jarvis -install kml/2.4.0/bisheng clang +module load bisheng4.1.0/kml-bisheng/2.4.0 + +unzip ${JARVIS_DOWNLOAD}/IRVSP-master.zip +tar -xzvf ${JARVIS_ROOT}/IRVSP-master/lib_irrep_bcs.tar.gz +tar -xzvf ${JARVIS_ROOT}/IRVSP-master/src_ir2tb_v2.tar.gz + +[ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 +module use ./software/moduledeps/ +module load bisheng4.1.0/kml-bisheng/2.4.0 + +[APP] +app_name = ir2tb +build_dir = ${JARVIS_ROOT}/src_ir2tb_v2/ +binary_dir = ${JARVIS_ROOT}/src_ir2tb_v2/bin/ +case_dir = + +[BUILD] +cd ${JARVIS_ROOT}/lib_irrep_bcs +sed -i '191s/^\(\s*\).*/\1real(dp), parameter :: sqr38 = -dsqrt(0.375d0)/' lib_comms.f90 +sed -i "192a real(dp), parameter :: nsqr58 = -sqr58" lib_comms.f90 +sed -i "198,203s/-sqr38/sqr38/" lib_comms.f90 +sed -i "198,203s/-sqr58/nsqr58/" lib_comms.f90 +sed -i '195s/^\(\s*\).*/\1IF(ikt/=Numk) STOP “ERROR in little groups of k-points”/' lib_bilbao.f90 +sed -i '236s/^\(\s*\).*/\1if(IsGene(ir).eqv..true.) then/' addsign.f90 +sed -i '243s/^\(\s*\).*/\1if (ByGene(irtmp) .eqv. .true.) exit/' addsign.f90 +sed -i '692c rot_mat_tb(1+startorb_j:norb_j+startorb_j, 1+startorb_i:norb_i+startorb_i, litt_group(irot)) = &' irrep_bcs.f90 +sed -i "64s/zsqrt/sqrt/" lib_chrct.f90 +sed -i "7s/^\(\s*\).*/\1F90 = flang/" Makefile +sed -i "8s/^\(\s*\).*/\1FLAGS = -O3 -ffree-line-length-none -cpp/" Makefile +make clean +make +cd ${JARVIS_ROOT}/src_ir2tb_v2 +sed -i '2s/^\(\s*\).*/\1F90 = flang/' Makefile +sed -i '3s/^\(\s*\).*/\1FLAGS = -O3 -ffree-line-length-none -cpp/' Makefile +sed -i '11c MKLIBS = -L${KML_BISHENG}/lib -lklapack_full -L${KML_BISHENG}/lib/kblas/omp -lkblas' Makefile +sed -i '32s/^\(\s*\).*/\1flang -O3 -c $*.f90/' Makefile +cp ${JARVIS_ROOT}/lib_irrep_bcs/irrep_bcs.a . +make clean +make + +[CLEAN] +make clean +cd ${JARVIS_ROOT}/lib_irrep_bcs +make clean + +[RUN] +run = +binary = +nodes = 1 + +[PERF] +perf= +nsys= +ncu= +