From b9d346ac96db6f10f7bd120a5e47c7cba1c12796 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?=
 <12963281+gao-wenyao123@user.noreply.gitee.com>
Date: Tue, 8 Jul 2025 14:34:57 +0800
Subject: [PATCH] mopac

mopac

mopac

mopac
---
 .../data.container-mopac-sve.arm.cpu.config   | 21 ++++++++++++-------
 .../data.container-mopac.arm.cpu.config       | 19 +++++++++++------
 .../22.0.4/data.mopac-common.arm.cpu.config   |  3 +--
 3 files changed, 28 insertions(+), 15 deletions(-)

diff --git a/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config
index be1d945..3a59696 100644
--- a/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config
+++ b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config
@@ -6,24 +6,31 @@ mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz
 
 
 [DEPENDENCY]
+yum install python cmake -y
+./jarvis -install hpckit/2024.12.30 any
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
 export CC=mpicc CXX=mpicxx FC=mpifort
-yum install python -y
 ./jarvis -install package/lapack/3.8.0/bisheng/ bisheng
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0
+module use ./software/moduledeps/bisheng4.1.0
 module add lapack-bisheng/3.8.0
 export LAPACK_PATH=$LAPACK_BISHENG_PATH
 export CFLAGS="-Wno-implicit-function-declaration"
-./jarvis -install package/openblas/0.3.14/ bisheng+mpi
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1
+./jarvis -install package/openblas/0.3.14 bisheng+mpi
+module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3
 module add openblas/0.3.14
 
 [ENV]
-export JARVIS_ROOT=/hpcrunner
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
+export CC=mpicc CXX=mpicxx FC=mpifort
+module use ./software/moduledeps/bisheng4.1.0
 module add lapack-bisheng/3.8.0
 export LAPACK_PATH=$LAPACK_BISHENG_PATH
 export CFLAGS="-Wno-implicit-function-declaration"
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1
+module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3
 module add openblas/0.3.14
 export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH
 export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH
diff --git a/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config
index 60d260e..f4478a7 100644
--- a/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config
+++ b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config
@@ -6,24 +6,31 @@ mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz
 
 
 [DEPENDENCY]
+yum install python cmake -y
+./jarvis -install hpckit/2024.12.30 any
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
 export CC=mpicc CXX=mpicxx FC=mpifort
-yum install python -y
 ./jarvis -install package/lapack/3.8.0/bisheng/ bisheng
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0
+module use ./software/moduledeps/bisheng4.1.0 
 module add lapack-bisheng/3.8.0
 export LAPACK_PATH=$LAPACK_BISHENG_PATH
 export CFLAGS="-Wno-implicit-function-declaration"
 ./jarvis -install package/openblas/0.3.14 bisheng+mpi
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1
+module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3
 module add openblas/0.3.14
 
 [ENV]
-export JARVIS_ROOT=/hpcrunner
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
+export CC=mpicc CXX=mpicxx FC=mpifort
+module use ./software/moduledeps/bisheng4.1.0
 module add lapack-bisheng/3.8.0
 export LAPACK_PATH=$LAPACK_BISHENG_PATH
 export CFLAGS="-Wno-implicit-function-declaration"
-module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1
+module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3
 module add openblas/0.3.14
 export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH
 export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH
diff --git a/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config b/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config
index 0fbf77e..1058362 100644
--- a/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config
+++ b/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config
@@ -4,8 +4,8 @@
 [DOWNLOAD]
 mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz
 
-
 [DEPENDENCY]
+yum install -y cmake
 ./jarvis -install package/hpckit/2024.12.30/ any
 module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
 module purge
@@ -25,7 +25,6 @@ export PATH=${JARVIS_ROOT}/software/apps/gcc12.3.1/hmpi2.4.3/mopac/22.0.4/bin:$P
 export LD_LIBRARY_PATH=${JARVIS_ROOT}/software/apps/gcc12.3.1/hmpi2.4.3/mopac/22.0.4/lib64:$LD_LIBRARY_PATH
 
 
-
 [APP]
 app_name = mopac
 build_dir = ${JARVIS_ROOT}
-- 
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