From 0bf59349346d4cc89f057345f43a3444d6432a21 Mon Sep 17 00:00:00 2001
From: chenshaoheng <chenshaoheng3@h-partners.com>
Date: Thu, 22 Feb 2024 14:31:31 +0800
Subject: [PATCH 1/2] fix nwchem-new

---
 templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config | 4 +++-
 1 file changed, 3 insertions(+), 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 5955673a..bb77392c 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
@@ -26,7 +26,9 @@ module load hmpi/2.3.0
 export CC=clang CXX=clang++ FC=flang
 export PMIX_INSTALL_PREFIX=${OPAL_PREFIX}
 cd /hpcrunner
-source ./init.sh
+CUR_PATH=$(pwd)
+export JARVIS_ROOT=${CUR_PATH}
+export JARVIS_TMP=${CUR_PATH}/tmp
 export PATH=${JARVIS_TMP}/nwchem-6.8.1-release/bin/LINUX64:$PATH
 
 [APP]
-- 
Gitee


From 374228a61ad0f9bceab1f6bf163684eb0cc8e086 Mon Sep 17 00:00:00 2001
From: chenshaoheng <chenshaoheng3@h-partners.com>
Date: Thu, 22 Feb 2024 15:01:42 +0800
Subject: [PATCH 2/2] update data.NWchem.arm.cpu.config.def

---
 .../6.8.1/data.NWchem.arm.cpu.config.def      | 25 +++++++++++--------
 1 file changed, 14 insertions(+), 11 deletions(-)

diff --git a/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def b/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def
index 193c4999..817bf394 100644
--- a/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def
+++ b/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def
@@ -1,28 +1,31 @@
-BootStrap: docker
-From: openeuler/openeuler:22.03-lts-sp2 
+BootStrap: library
+From: helloxusuo/repo/base:oe2203sp2 
 
 %environment
     source /etc/profile || true
     source /etc/profile.d/modules.sh
     cd /hpcrunner
+    module use ./software/moduledeps/bisheng3.2.0
     source env.sh
 
 %post
     # Install the necessary development environment
-    yum install -y environment-modules git dmidecode pciutils wget vim unzip curl zlib zlib-devel
+    #yum install -y environment-modules git dmidecode pciutils wget vim unzip curl zlib zlib-devel
     # Install base gcc
-    yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran cmake
+    #yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran cmake
     # install network package
-    yum install -y flex tcsh tcl lsof tk bc
-    source /etc/profile || true
+    #yum install -y flex tcsh tcl lsof tk bc
+    
+    #source /etc/profile || true
+    git init
     git config --global http.sslVerify false
-    git config --global user.name 'chenshaoheng'
-    git config --global user.email 'chenshaoheng3@h-partners.com'
-    git clone https://gitee.com/chenshaoheng/hpcrunner
+    git status
+    
+    git pull https://gitee.com/openeuler/hpcrunner
     cd /hpcrunner
     source ./init.sh
     # add your personal files here
-
+    
     # Switch config
     ./jarvis -use templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config 
     # download dependency
@@ -34,7 +37,7 @@ From: openeuler/openeuler:22.03-lts-sp2
     # run hpc
     ./jarvis -r
     # clean tmp directory
-    rm -rf downloads tmp
+    rm -rf  downloads
 
     
 %labels
-- 
Gitee