From 2bda8f0da86cb9d2f828edac88a4515e530c1023 Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Wed, 21 May 2025 17:09:11 +0800
Subject: [PATCH 1/4] add memP-1.0.3

---
 memP/1.0.3/data.memP.arm-920.cpu.config | 52 +++++++++++++++++++++++++
 1 file changed, 52 insertions(+)
 create mode 100644 memP/1.0.3/data.memP.arm-920.cpu.config

diff --git a/memP/1.0.3/data.memP.arm-920.cpu.config b/memP/1.0.3/data.memP.arm-920.cpu.config
new file mode 100644
index 0000000..ce72663
--- /dev/null
+++ b/memP/1.0.3/data.memP.arm-920.cpu.config
@@ -0,0 +1,52 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+memP/1.0.3 https://sourceforge.net/projects/memp/files/memP/memP-1.0.3/memP-1.0.3.tar.gz
+
+[DEPENDENCY]
+yum install make cmake -y
+
+module purge
+./jarvis -install bisheng/4.1.0 com
+module use ./software/modulefiles
+module load bisheng/4.1.0
+./jarvis -install hmpi/2.4.2 bisheng
+module load hmpi/1.1.1
+export CC=clang CXX=clang++ FC=flang
+
+cd ${JARVIS_TMP_DOWNLOAD}
+rm -rf memP-1.0.3
+tar -xzvf ${JARVIS_DOWNLOAD}/memP-1.0.3.tar.gz
+mkdir -p ${JARVIS_TMP}/memP
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+module load hmpi/2.4.2
+[APP]
+app_name = eigen
+build_dir = ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3
+binary_dir = ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3/bin/
+case_dir = 
+
+[BUILD]
+cd ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3
+./configure --build=aarch64-unknown-linux-gnu --prefix=${JARVIS_TMP}/memP CC=mpicc CXX=mpicxx F77=mpifort
+make
+make install
+make test
+
+[CLEAN]
+make clean
+
+[RUN]
+run = export LD_LIBRARY_PATH=/path/to/memP/lib:$LD_LIBRARY_PATH
+binary = 
+nodes = 1
+
+[PERF]
+perf=
+nsys=
+ncu=
-- 
Gitee


From 0b05eae250b8ec9910a2e21afad923394904372e Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Wed, 21 May 2025 21:07:30 +0800
Subject: [PATCH 2/4] add hpctoolkit

---
 .../data.hpctoolkit.arm-920.cpu.config        | 58 +++++++++++++++++++
 1 file changed, 58 insertions(+)
 create mode 100644 hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config

diff --git a/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config b/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
new file mode 100644
index 0000000..969f750
--- /dev/null
+++ b/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
@@ -0,0 +1,58 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+hpctoolkit/2022.10.01 https://gitlab.com/hpctoolkit/hpctoolkit/-/archive/release-2022.10.01/hpctoolkit-release-2022.10.01.tar.gz
+
+[DEPENDENCY]
+yum install make cmake -y
+
+module purge
+./jarvis -install kgcc/10.3.1 com
+module use ./software/modulefiles
+module load kgcc/10.3.1
+export CC=gcc CXX=g++ FC=gfortran
+
+cd ${JARVIS_TMP_DOWNLOAD}
+
+if [ ! -d "spack" ];then
+ git clone -b v0.20.0  https://github.com/spack/spack.git
+fi
+source ${JARVIS_TMP_DOWNLOAD}/spack/share/spack/setup-env.sh
+spack compiler find
+spack compilers
+spack fetch -D hpctoolkit
+spack -k install --only dependencies hpctoolkit
+
+tar -xf ${JARVIS_DOWNLOAD}/hpctoolkit-release-2022.10.01.tar.gz
+mkdir -p ${JARVIS_TMP}/hpctoolkit
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load kgcc/10.3.1
+
+[APP]
+app_name = hpctoolkit
+build_dir = ${JARVIS_TMP_DOWNLOAD}/hpctoolkit-release-2022.10.01
+binary_dir = ${JARVIS_TMP}/hpctoolkit/bin
+case_dir= 
+
+[BUILD]
+cd hpctoolkit-release-2022.10.01
+./configure --prefix=${JARVIS_TMP}/hpctoolkit --with-spack=${JARVIS_TMP_DOWNLOAD}/spack/opt/spack/linux-openeuler22-aarch64/gcc-10.3.1
+make
+make install
+
+[CLEAN]
+make clean
+
+[RUN]
+run = man hpctoolkit
+binary = 
+nodes = 1
+
+[PERF]
+perf=
+nsys=
+ncu=
-- 
Gitee


From 0fa2f0cc350edaa79dde7c2154a8c711f19bffdc Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Thu, 22 May 2025 15:29:39 +0800
Subject: [PATCH 3/4] add hpctoolkit

---
 .../2022.10.01/data.hpctoolkit.arm-920.cpu.config           | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)
 rename {hpctoolkit => templates/hpctoolkit}/2022.10.01/data.hpctoolkit.arm-920.cpu.config (92%)

diff --git a/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config b/templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
similarity index 92%
rename from hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
rename to templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
index 969f750..a8b1433 100644
--- a/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
+++ b/templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
@@ -6,12 +6,13 @@ hpctoolkit/2022.10.01 https://gitlab.com/hpctoolkit/hpctoolkit/-/archive/release
 
 [DEPENDENCY]
 yum install make cmake -y
-
+yum install gcc-c++ libstdc++-devel -y
+yum install elfutils-libelf-devel -y
+yum install patch -y
 module purge
 ./jarvis -install kgcc/10.3.1 com
 module use ./software/modulefiles
 module load kgcc/10.3.1
-export CC=gcc CXX=g++ FC=gfortran
 
 cd ${JARVIS_TMP_DOWNLOAD}
 
@@ -39,7 +40,6 @@ binary_dir = ${JARVIS_TMP}/hpctoolkit/bin
 case_dir= 
 
 [BUILD]
-cd hpctoolkit-release-2022.10.01
 ./configure --prefix=${JARVIS_TMP}/hpctoolkit --with-spack=${JARVIS_TMP_DOWNLOAD}/spack/opt/spack/linux-openeuler22-aarch64/gcc-10.3.1
 make
 make install
-- 
Gitee


From 8a8eb9af47a03681c2f789006eea4eedcb6671a8 Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Tue, 10 Jun 2025 19:37:45 +0800
Subject: [PATCH 4/4] add multiwfn

---
 .../data.hpctoolkit.arm-920.cpu.config        | 58 -------------------
 .../3.8/data.multiwfn.arm-920.cpu.config      | 58 +++++++++++++++++++
 2 files changed, 58 insertions(+), 58 deletions(-)
 delete mode 100644 templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
 create mode 100644 templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config

diff --git a/templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config b/templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
deleted file mode 100644
index a8b1433..0000000
--- a/templates/hpctoolkit/2022.10.01/data.hpctoolkit.arm-920.cpu.config
+++ /dev/null
@@ -1,58 +0,0 @@
-[SERVER]
-11.11.11.11
-
-[DOWNLOAD]
-hpctoolkit/2022.10.01 https://gitlab.com/hpctoolkit/hpctoolkit/-/archive/release-2022.10.01/hpctoolkit-release-2022.10.01.tar.gz
-
-[DEPENDENCY]
-yum install make cmake -y
-yum install gcc-c++ libstdc++-devel -y
-yum install elfutils-libelf-devel -y
-yum install patch -y
-module purge
-./jarvis -install kgcc/10.3.1 com
-module use ./software/modulefiles
-module load kgcc/10.3.1
-
-cd ${JARVIS_TMP_DOWNLOAD}
-
-if [ ! -d "spack" ];then
- git clone -b v0.20.0  https://github.com/spack/spack.git
-fi
-source ${JARVIS_TMP_DOWNLOAD}/spack/share/spack/setup-env.sh
-spack compiler find
-spack compilers
-spack fetch -D hpctoolkit
-spack -k install --only dependencies hpctoolkit
-
-tar -xf ${JARVIS_DOWNLOAD}/hpctoolkit-release-2022.10.01.tar.gz
-mkdir -p ${JARVIS_TMP}/hpctoolkit
-
-[ENV]
-module purge
-module use ./software/modulefiles
-module load kgcc/10.3.1
-
-[APP]
-app_name = hpctoolkit
-build_dir = ${JARVIS_TMP_DOWNLOAD}/hpctoolkit-release-2022.10.01
-binary_dir = ${JARVIS_TMP}/hpctoolkit/bin
-case_dir= 
-
-[BUILD]
-./configure --prefix=${JARVIS_TMP}/hpctoolkit --with-spack=${JARVIS_TMP_DOWNLOAD}/spack/opt/spack/linux-openeuler22-aarch64/gcc-10.3.1
-make
-make install
-
-[CLEAN]
-make clean
-
-[RUN]
-run = man hpctoolkit
-binary = 
-nodes = 1
-
-[PERF]
-perf=
-nsys=
-ncu=
diff --git a/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config b/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config
new file mode 100644
index 0000000..b8eb167
--- /dev/null
+++ b/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config
@@ -0,0 +1,58 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+multiwfn/3.8_dev http://sobereva.com/multiwfn/misc/Multiwfn_3.8_dev_src_Linux.zip multiwfn-3.8_dev.zip
+
+[DEPENDENCY]
+yum install make cmake gcc g++ -y
+
+module purge
+./jarvis -install hpckit/2024.12.30 com
+module use ./software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module load bisheng/compiler4.1.0/bishengmodule
+module load bisheng/hmpi2.4.3/hmpi
+module load bisheng/kml2.5.0/kml
+
+cd ${JARVIS_TMP_DOWNLOAD}
+rm -rf Multiwfn_3.8_dev_src_Linux
+unzip ${JARVIS_DOWNLOAD}/multiwfn-3.8_dev.zip
+
+[ENV]
+module purge
+module use ./software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module load bisheng/compiler4.1.0/bishengmodule
+module load bisheng/hmpi2.4.3/hmpi
+module load bisheng/kml2.5.0/kml
+
+[APP]
+app_name = multiwfn
+build_dir = ${JARVIS_TMP_DOWNLOAD}/Multiwfn_3.8_dev_src_Linux
+binary_dir = ${JARVIS_TMP_DOWNLOAD}/Multiwfn_3.8_dev_src_Linux
+case_dir = 
+
+[BUILD]
+sed -i '1c SIMD =' Makefile 
+sed -i '2c #DISDIAG = -diag-disable 8290,8291,6371,10316,6178,6916,7416,5268,7342,7373,5120,5144,5082,5112,2554,5183,6182,7352' Makefile
+sed -i '3c OPT = -O2 -fGNU-compatibility -ffree-line-length-0 -ffixed-line-length-0 -fopenmp -std=f2008 -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/hmpi/bisheng/hmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/neon/kblas/omp -lkblas -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/sve -lklapack_full -cpp' Makefile
+sed -i '4c OPT1 = -O1 -fGNU-compatibility -ffree-line-length-0 -ffixed-line-length-0 -fopenmp -std=f2008  -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/hmpi/bisheng/hmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/neon/kblas/omp -lkblas -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/sve -lklapack_full -cpp' Makefile
+sed -i '12c FC = flang' Makefile
+sed -i '13c CC = clang' Makefile
+sed -i 's/6178,6843//g' Makefile
+sed -i 's/6843//g' Makefile
+sed -i '280s/-fpscomp logicals/-fIntel-compatibility/' Makefile
+make clean
+make noGUI
+
+[CLEAN]
+make clean
+
+[RUN]
+run = 
+binary =./Multiwfn_noGUI 
+nodes = 1
+
+[PERF]
+perf=
+nsys=
+ncu=
-- 
Gitee