From ced2fffbc1b85bed06b160d49e9091768260935a Mon Sep 17 00:00:00 2001
From: chunlin <fangchunlin@huawei.com>
Date: Thu, 29 May 2025 11:21:52 +0800
Subject: [PATCH] update templates to use env.sh

---
 src/commandBuilder.py                                | 3 +++
 src/dataService.py                                   | 7 +++++++
 templates/top50/cp2k/8.2/cp2k.8.2.arm.config         | 2 +-
 templates/top50/gromacs/2023.3/gromacs.2023.3.config | 1 +
 templates/top50/qe/6.4.1/qe.6.4.1.config             | 2 +-
 5 files changed, 13 insertions(+), 2 deletions(-)

diff --git a/src/commandBuilder.py b/src/commandBuilder.py
index 57cb782..7493b0a 100644
--- a/src/commandBuilder.py
+++ b/src/commandBuilder.py
@@ -77,6 +77,9 @@ class CommandBuilder:
 
     def job_run(self, num):
         job_file_path = self.ds.get_job_run_file()
+        #generate job env file
+        job_env_file = self.ds.get_job_env_file()
+        self.tool_service.write_file(job_env_file, self.ds.env_content)
         print(f"start job run {self.ds.get_app_name()}")
         job_cmd = self.ds.get_job_cmd() if num == 1 else self.ds.get_job2_cmd()
         job_content = f'''
diff --git a/src/dataService.py b/src/dataService.py
index 08ca9ea..fcfbd3c 100644
--- a/src/dataService.py
+++ b/src/dataService.py
@@ -256,6 +256,13 @@ class DataService(metaclass=Singleton):
         else:
             env_root_path = self.root_path
         return os.path.join(env_root_path, self.ENV_FILE)
+    
+    def get_job_env_file(self):
+        if self.app_config.case_dir:
+            env_root_path = self.app_config.case_dir
+        else:
+            env_root_path = self.root_path
+        return os.path.join(env_root_path, self.ENV_FILE)
 
     def get_depend_file(self):
         if self.app_config.build_dir:
diff --git a/templates/top50/cp2k/8.2/cp2k.8.2.arm.config b/templates/top50/cp2k/8.2/cp2k.8.2.arm.config
index 3774759..a708a7b 100644
--- a/templates/top50/cp2k/8.2/cp2k.8.2.arm.config
+++ b/templates/top50/cp2k/8.2/cp2k.8.2.arm.config
@@ -142,7 +142,7 @@ mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-
 #DSUB -e cp2k_err_%J.log
 #DSUB -T '2h'
 
-module load cp2k
+source ./env.sh # or module load cp2k
 export HOSTFILE=hostfile.cp2k
 rm -f $HOSTFILE
 touch $HOSTFILE
diff --git a/templates/top50/gromacs/2023.3/gromacs.2023.3.config b/templates/top50/gromacs/2023.3/gromacs.2023.3.config
index 40abd5f..fe38cc4 100644
--- a/templates/top50/gromacs/2023.3/gromacs.2023.3.config
+++ b/templates/top50/gromacs/2023.3/gromacs.2023.3.config
@@ -82,6 +82,7 @@ nodes = 1
 #DSUB -e gmx_err_%J.log
 #DSUB -T '2h'
 
+source ./env.sh # or module load gromacs
 export HOSTFILE=hostfile.gmx
 rm -f $HOSTFILE
 touch $HOSTFILE
diff --git a/templates/top50/qe/6.4.1/qe.6.4.1.config b/templates/top50/qe/6.4.1/qe.6.4.1.config
index a2a79cc..4a11bb7 100644
--- a/templates/top50/qe/6.4.1/qe.6.4.1.config
+++ b/templates/top50/qe/6.4.1/qe.6.4.1.config
@@ -63,7 +63,7 @@ mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 8 $QE_ROOT/bin/pw.x -input t
 #DSUB -eo qe.%J.err
 
 ##set runtime environment variables
-module load QE
+source ./env.sh # or module load QE
 ulimit -s unlimited
 ulimit -c unlimited
 echo "----HOSTFILE generated---"
-- 
Gitee