From 84accbb9941c354ff62719180cb574b3af028734 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 18 Jul 2025 09:45:30 +0800
Subject: [PATCH 1/5] nwchem

---
 templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
index bb77392c..65a6dbb6 100644
--- a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
+++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
@@ -8,9 +8,9 @@ ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
 
 [DEPENDENCY]
 module purge
-./jarvis -install bisheng/3.2.0-mini com
+./jarvis -install bisheng/3.2.0 com
 module use ./software/modulefiles
-module load bisheng/3.2.0-mini
+module load bisheng/3.2.0
 export CC=clang CXX=clang++ FC=flang
 ./jarvis -install hmpi/2.3.0 clang
 module use ./software/moduledeps/bisheng3.2.0
@@ -20,7 +20,7 @@ module load hmpi/2.3.0
 [ENV]
 module use ./software/modulefiles
 module purge
-module load bisheng/3.2.0-mini
+module load bisheng/3.2.0
 module use ./software/moduledeps/bisheng3.2.0
 module load hmpi/2.3.0
 export CC=clang CXX=clang++ FC=flang
@@ -54,7 +54,6 @@ make nwchem_config
 make FC=flang
 
 [RUN]
-run =  
+run =
 binary =
 nodes = 1
-
-- 
Gitee


From 82ffc4f90721f24fdabc0a55447b5029ce597c9b Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 18 Jul 2025 09:56:41 +0800
Subject: [PATCH 2/5] nwchem

---
 templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config | 1 -
 1 file changed, 1 deletion(-)

diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
index 65a6dbb6..f76d2065 100644
--- a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
+++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
@@ -25,7 +25,6 @@ module use ./software/moduledeps/bisheng3.2.0
 module load hmpi/2.3.0
 export CC=clang CXX=clang++ FC=flang
 export PMIX_INSTALL_PREFIX=${OPAL_PREFIX}
-cd /hpcrunner
 CUR_PATH=$(pwd)
 export JARVIS_ROOT=${CUR_PATH}
 export JARVIS_TMP=${CUR_PATH}/tmp
-- 
Gitee


From a30a25562de1319689b03676c9c6b342d987a418 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 18 Jul 2025 10:34:31 +0800
Subject: [PATCH 3/5] nwchem

---
 templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config | 1 +
 1 file changed, 1 insertion(+)

diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
index f76d2065..160abaf2 100644
--- a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
+++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
@@ -7,6 +7,7 @@ ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
 
 
 [DEPENDENCY]
+yum install -y cmake
 module purge
 ./jarvis -install bisheng/3.2.0 com
 module use ./software/modulefiles
-- 
Gitee


From c9b9844bbe2c00ed45a79e2dd84f27aa877e7bd8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 18 Jul 2025 10:39:26 +0800
Subject: [PATCH 4/5] nwchem

---
 templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config | 1 +
 1 file changed, 1 insertion(+)

diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
index 160abaf2..4d87776b 100644
--- a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
+++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config
@@ -39,6 +39,7 @@ case_dir =
 
 [BUILD]
 cd ${JARVIS_TMP}
+rm -rf nwchem-6.8.1-release
 tar -xvf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz
 cd nwchem-6.8.1-release
 cd src/tools
-- 
Gitee


From a0dcf8e1980ed756093908236bddbab9f65e7f2f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 18 Jul 2025 17:48:18 +0800
Subject: [PATCH 5/5] nwchem

---
 templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config
index 1db99956..8ded2c61 100644
--- a/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config
+++ b/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config
@@ -7,10 +7,11 @@ ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
 
 
 [DEPENDENCY]
+yum install -y cmake
 module purge
-./jarvis -install bisheng/3.2.0-mini com
+./jarvis -install bisheng/3.2.0 com
 module use ./software/modulefiles
-module load bisheng/3.2.0-mini
+module load bisheng/3.2.0
 export CC=clang CXX=clang++ FC=flang
 ./jarvis -install hmpi/2.3.0 clang
 module use ./software/moduledeps/bisheng3.2.0
@@ -20,12 +21,11 @@ module load hmpi/2.3.0
 [ENV]
 module use ./software/modulefiles
 module purge
-module load bisheng/3.2.0-mini
+module load bisheng/3.2.0
 module use ./software/moduledeps/bisheng3.2.0
 module load hmpi/2.3.0
 export CC=clang CXX=clang++ FC=flang
 export PMIX_INSTALL_PREFIX=${OPAL_PREFIX}
-cd /hpcrunner
 CUR_PATH=$(pwd)
 export JARVIS_ROOT=${CUR_PATH}
 export JARVIS_TMP=${CUR_PATH}/tmp
@@ -39,6 +39,7 @@ case_dir =
 
 [BUILD]
 cd ${JARVIS_TMP}
+rm -rf nwchem-6.8.1-release
 tar -xvf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz
 cd nwchem-6.8.1-release
 cd src/tools
-- 
Gitee