From 41335362852f8c731cc18481a9845b8c891e526b Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 4 Dec 2025 08:38:25 +0000
Subject: [PATCH] =?UTF-8?q?update=20templates/CP2K/7.1/bisheng/data.CP2K.a?=
 =?UTF-8?q?rm-opt.cpu.config.=20=E6=A0=B9=E6=8D=AE=E6=9C=80=E6=96=B0HPCKIT?=
 =?UTF-8?q?=E8=A7=84=E5=88=92=E8=BF=9B=E8=A1=8C=E6=9B=B4=E6=96=B0?=
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Signed-off-by: yyyaaa111 <2393110978@qq.com>
---
 .../7.1/bisheng/data.CP2K.arm-opt.cpu.config  | 30 ++++++++++---------
 1 file changed, 16 insertions(+), 14 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index 00360d05..f3f51d6b 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -9,11 +9,14 @@ dbcsr/2.0.1 $JARVIS_PROXY/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz
 set -x
 set -e
 module purge
+module purge
 module use ./software/modulefiles
-./jarvis -install bisheng/2.1.0 com
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/1.1.1 clang
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule  bisheng/hmpi${HMPI_VERSION}/release
+
 ./jarvis -install gmp/6.2.0 clang
 ./jarvis -install boost/1.72.0/clang clang
 export CC=clang CXX=clang++ FC=flang
@@ -27,15 +30,13 @@ yum install -y cmake
 
 module load openblas/0.3.18
 module load gsl/2.6
-module load hmpi/1.1.1
 module load gmp/6.2.0
 module load boost-clang/1.72.0
 module load lapack-bisheng/3.8.0
 module load spglib/1.16.0
 module load libxc/4.3.4
-module load libvori/21.04.12 
+module load libvori/21.04.12
 
-export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 ./jarvis -install libint/2.6.0 clang+mpi
 ./jarvis -install fftw/3.3.8 clang+mpi
@@ -53,15 +54,16 @@ tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/
 [ENV]
 module purge
 module use ./software/modulefiles
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule  bisheng/hmpi${HMPI_VERSION}/release
 module load openblas/0.3.18
 module load gsl/2.6
-module load hmpi/1.1.1
 module load gmp/6.2.0
 module load boost-clang/1.72.0
 module load lapack-bisheng/3.8.0
-export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 module load scalapack-clang/2.1.0 openblas/0.3.18
 module load elpa/2019.05.001
@@ -76,11 +78,11 @@ case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/
 [BUILD]
 cd ./arch
 cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp ./
-sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang.psmp
-sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.psmp
+sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}%g" Linux-arm-clang.psmp
+sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}%g" Linux-arm-clang.psmp
 sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
- 
+
 make -j 16 ARCH=Linux-arm-clang VERSION=psmp || true
 
 
-- 
Gitee