From 4ef9179a984b960698c00f9049a0cc2581a85405 Mon Sep 17 00:00:00 2001
From: sunlock0653 <sherlock2006@163.com>
Date: Tue, 5 Aug 2025 15:53:39 +0800
Subject: [PATCH 1/2] fix hmpi version problem

---
 templates/gromacs/2022.5/data.gromacs.arm.cpu.config | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
index 3c8af090..1d884a8e 100644
--- a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
+++ b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
@@ -13,8 +13,7 @@ export CC=clang CXX=clang++ FC=flang
 ./jarvis -install openblas/0.3.18 bisheng
 module use software/moduledeps/bisheng2.1.0
 module load openblas/0.3.18
-./jarvis -install cmake/3.23.1 bisheng
-module load cmake/3.23.1
+
 ./jarvis -install hmpi/1.1.1 bisheng
 module use software/moduledeps/bisheng2.1.0
 module load hmpi/1.1.1
@@ -34,7 +33,7 @@ module load bisheng/2.1.0
 module use software/moduledeps/bisheng2.1.0
 module load hmpi/1.1.1
 module load openblas/0.3.18
-module load cmake/3.23.1
+
 module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
 module load fftw/3.3.8
 export CC=mpicc CXX=mpicxx FC=mpifort
-- 
Gitee


From b95bf71f1fe32e568d601ccca09d8fa8ae9e9eae Mon Sep 17 00:00:00 2001
From: sunlock0653 <sherlock2006@163.com>
Date: Tue, 5 Aug 2025 17:12:32 +0800
Subject: [PATCH 2/2] fix gromacs problem

---
 src/installService.py                         | 20 ++++++++++++++++---
 .../2022.5/data.gromacs.arm.cpu.config        |  5 +++--
 2 files changed, 20 insertions(+), 5 deletions(-)

diff --git a/src/installService.py b/src/installService.py
index e57afc41..8fb1a8b5 100644
--- a/src/installService.py
+++ b/src/installService.py
@@ -7,6 +7,8 @@ import fnmatch
 from enum import Enum
 from glob import glob
 
+import subprocess
+
 from dataService import DataService
 from toolService import ToolService
 from executeService import ExecuteService
@@ -37,6 +39,14 @@ class InstallService:
         self.UTILS_PATH = os.path.join(self.SOFTWARE_PATH, 'utils')
         self.json = JSONService(self.INSTALL_INFO_PATH)
 
+    def command_exists(self, command):
+        try:
+            subprocess.run([command, '--version'], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+            return True
+        except FileNotFoundError:
+            return False
+ 
+
     def get_version_info(self, info, reg = r'\d+(?:\.\d+)*'):
                
         matched_group = re.search(reg ,info)
@@ -103,10 +113,13 @@ class InstallService:
     def get_hmpi_version(self, hmpi_v3_info):
         if hmpi_v3_info != "":
             ucg_path = self.get_cmd_output('which ucg_info')[0] 
+            ucg_path = os.path.dirname(ucg_path)
+            libr_path = os.path.join(ucg_path, "../../../../../")
         else: 
             ucg_path = self.get_cmd_output('which ucx_info')[0]
-        ucg_path = os.path.dirname(ucg_path)
-        libr_path = os.path.join(ucg_path, "../../../../../")
+            ucg_path = os.path.dirname(ucg_path)
+            libr_path = os.path.join(ucg_path, "../../../")
+
         print(libr_path)
         version = None
         for version in os.listdir(libr_path):
@@ -115,8 +128,9 @@ class InstallService:
         return self.get_version_info(version)
 
     def get_hmpi_info(self):
+        hmpi_v3_info = (self.get_cmd_output('ucg_info -c | grep -i PLANC')[0]).upper() 
         hmpi_v2_info = (self.get_cmd_output('ucx_info -c | grep -i BUILT')[0]).upper()
-        hmpi_v3_info = (self.get_cmd_output('ucg_info -c | grep -i PLANC')[0]).upper()
+        
         if "BUILT" not in hmpi_v2_info and "PLANC" not in hmpi_v3_info:
             return None
         name = 'hmpi'
diff --git a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
index 1d884a8e..38672573 100644
--- a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
+++ b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
@@ -36,10 +36,11 @@ module load openblas/0.3.18
 
 module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
 module load fftw/3.3.8
+
 export CC=mpicc CXX=mpicxx FC=mpifort
 export PATH=${JARVIS_ROOT}/gromacs-2022.5-kml/bin:$PATH
 openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
-fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/fftw/3.3.8/
 
 [APP]
 app_name = gromacs
@@ -54,7 +55,7 @@ mkdir -p build
 cd build
 
 openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
-fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/fftw/3.3.8/
 
 FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \
 cmake \
-- 
Gitee