From dfc627f36ee59e18474acc68051ce406e2f78508 Mon Sep 17 00:00:00 2001
From: ZerryNi <996002763.com>
Date: Wed, 2 Jul 2025 11:53:34 +0800
Subject: [PATCH 1/2] add multiwfn

---
 .../3.8/data.multiwfn.arm-920.cpu.config      | 58 +++++++++++++++++++
 1 file changed, 58 insertions(+)
 create mode 100644 templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config

diff --git a/templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config b/templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config
new file mode 100644
index 0000000..b8eb167
--- /dev/null
+++ b/templates/top50/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


From 0aa14e22d914c8dde9f258134bf112a3f3f728a5 Mon Sep 17 00:00:00 2001
From: ZerryNi <996002763.com>
Date: Wed, 2 Jul 2025 14:41:45 +0800
Subject: [PATCH 2/2] add jax

---
 .../top50/jax/0.4.30/jax.arm.py39.cpu.config  | 39 +++++++++++++
 .../3.8/data.multiwfn.arm-920.cpu.config      | 58 -------------------
 2 files changed, 39 insertions(+), 58 deletions(-)
 create mode 100644 templates/top50/jax/0.4.30/jax.arm.py39.cpu.config
 delete mode 100644 templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config

diff --git a/templates/top50/jax/0.4.30/jax.arm.py39.cpu.config b/templates/top50/jax/0.4.30/jax.arm.py39.cpu.config
new file mode 100644
index 0000000..a5a0985
--- /dev/null
+++ b/templates/top50/jax/0.4.30/jax.arm.py39.cpu.config
@@ -0,0 +1,39 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+jax/0.4.30 https://github.com/jax-ml/jax/archive/refs/tags/jax-v0.4.30.tar.gz
+
+[DEPENDENCY]
+module purge
+module use ./software/modulefiles
+./jarvis -install bisheng/4.1.0 com
+module load bisheng/4.1.0
+./jarvis -install python3/3.9.9 bisheng
+module load python3/3.9.9
+tar -zxvf ${JARVIS_DOWNLOAD}/jax-v0.4.30.tar.gz -C ${JARVIS_TMP_DOWNLOAD}
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+module load python3/3.9.9
+
+[APP]
+app_name = jax
+build_dir = ${JARVIS_TMP_DOWNLOAD}/jax-jax-v0.4.30
+binary_dir = 
+case_dir = ${JARVIS_TMP_DOWNLOAD}/jax-jax-v0.4.30/tests
+
+[BUILD]
+pip3 install .
+pip3 install absl-py
+
+[CLEAN]
+pip3 uninstall jax -y
+
+[RUN]
+run = python3
+binary = jax_jit_test.py
+nodes = 1
+
diff --git a/templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config b/templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config
deleted file mode 100644
index b8eb167..0000000
--- a/templates/top50/multiwfn/3.8/data.multiwfn.arm-920.cpu.config
+++ /dev/null
@@ -1,58 +0,0 @@
-[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