From 34186bb9cfb8b6b2529e3ea59926796772d86559 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Mon, 1 Dec 2025 09:26:10 +0000
Subject: [PATCH] =?UTF-8?q?update=20templates/psi4/1.3.2/data.psi4-contain?=
 =?UTF-8?q?er-sve.arm.cpu.config.=20=E6=A0=B9=E6=8D=AE=E6=9C=80=E6=96=B0HP?=
 =?UTF-8?q?CKIT=E8=A7=84=E5=88=92=E8=BF=9B=E8=A1=8C=E6=9B=B4=E6=96=B0?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Signed-off-by: yyyaaa111 <2393110978@qq.com>
---
 .../data.psi4-container-sve.arm.cpu.config    | 43 +++++++++++--------
 1 file changed, 25 insertions(+), 18 deletions(-)

diff --git a/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config
index 39021fc1..f3161586 100644
--- a/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config
+++ b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config
@@ -5,60 +5,67 @@
 psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz
 
 [DEPENDENCY]
+set -e
+module purge
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}
 
 export CC=clang FC=flang CXX=clang++
 export CFLAGS="-Wno-implicit-function-declaration"
 sed -i '9c ./configure --prefix=\$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implicit-function-declaration"' package/python3/3.7.10/install.sh
 ./jarvis -install package/python3/3.7.10 bisheng
 module use software/moduledeps
-module add bisheng4.0.0/python3/3.7.10
+module add python3/3.7.10
 ./jarvis -install package/openblas/0.3.14/ bisheng
-module add bisheng4.0.0/openblas/0.3.14
+module add openblas/0.3.14
 sed -i "13c #" package/gau2grid/1.3.0/install.sh
-sed -i "14c pip3 install numpy==1.19.4 Cython==0.29.21  -i https://pypi.mirrors.ustc.edu.cn/simple" package/gau2grid/1.3.0/install.sh
+sed -i "14c pip3 install numpy==1.19.4 Cython==0.29.21" package/gau2grid/1.3.0/install.sh
 sed -i "15c cmake ..  -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/gau2grid/1.3.0/install.sh
 sed -i "11c #" package/gau2grid/1.3.0/install.sh
 ./jarvis -install package/gau2grid/1.3.0 bisheng
-module add bisheng4.0.0/gau2grid/1.3.0
+module add gau2grid/1.3.0
 ./jarvis -install package/libint/1.2.0 bisheng
-module add bisheng4.0.0/libint/1.2.0
+module add libint/1.2.0
 ./jarvis -install package/libxc/4.3.0 bisheng
-module add bisheng4.0.0/libxc/4.3.0
+module add libxc/4.3.0
 sed -i "11c #" package/pybind11/2.6.2/install.sh
 sed -i "12c cmake ..  -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/pybind11/2.6.2/install.sh
 ./jarvis -install package/pybind11/2.6.2 bisheng
-module add bisheng4.0.0/pybind11/2.6.2
-
+module add pybind11/2.6.2
 
 [ENV]
+module purge
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}
 
 module use software/moduledeps
-module add bisheng4.0.0/python3/3.7.10
-module add bisheng4.0.0/openblas/0.3.14
-module add bisheng4.0.0/gau2grid/1.3.0
-module add bisheng4.0.0/libint/1.2.0 bisheng4.0.0/libxc/4.3.0 bisheng4.0.0/pybind11/2.6.2
+module add python3/3.7.10
+module add openblas/0.3.14
+module add gau2grid/1.3.0
+module add libint/1.2.0 libxc/4.3.0 pybind11/2.6.2
 export MATH_ROOT=$OPENBLAS_PATH
-export LD_LIBRARY_PATH=$JARVIS_ROOT/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH
-export PATH=$JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$PATH
-
+export LD_LIBRARY_PATH=$JARVIS_ROOT/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH
+export PATH=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}/psi4/bin:$PATH
 
 [APP]
 app_name = psi4
 build_dir = $JARVIS_ROOT
-binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4
+binary_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}/psi4
 case_dir = 
 
 [BUILD]
 set -x
 cd ${JARVIS_TMP}
-pip3 install pint pydantic==1.10.7 deepdiff==6.3.0 -i https://pypi.mirrors.ustc.edu.cn/simple
+pip3 install pint pydantic==1.10.7 deepdiff==6.3.0 
 rm psi4-1.3.2 -rf
 tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz
 cd psi4-1.3.2
 mkdir build install
 cd build
 export CC=clang FC=flang CXX=clang++ 
-cmake .. -DBUILD_SHARED_LIBS=ON  -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4 -DCMAKE_C_FLAGS="-mcpu=linxicore9100  -mllvm -force-customized-pipeline=true" -Dpybind11_DIR=${PYBIND11_PATH}/share/cmake/pybind11 -Dgau2grid_DIR=${GAU2GRID_PATH}/share/cmake/gau2grid -DLibint_DIR=${LIBINT_PATH}/share/cmake/Libint -DLibxc_DIR=${LIBXC_PATH}/share/cmake/Libxc
+cmake .. -DBUILD_SHARED_LIBS=ON  -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}/psi4 -DCMAKE_C_FLAGS="-mcpu=linxicore9100  -mllvm -force-customized-pipeline=true" -Dpybind11_DIR=${PYBIND11_PATH}/share/cmake/pybind11 -Dgau2grid_DIR=${GAU2GRID_PATH}/share/cmake/gau2grid -DLibint_DIR=${LIBINT_PATH}/share/cmake/Libint -DLibxc_DIR=${LIBXC_PATH}/share/cmake/Libxc
 make -j
 make install
 
-- 
Gitee