From d757561b7364b758b97098ea92f46e8613b27915 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 24 Sep 2025 18:04:20 +0800
Subject: [PATCH 1/4] qp2

---
 .../qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config  | 20 +++++++++++++------
 1 file changed, 14 insertions(+), 6 deletions(-)

diff --git a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
index f1257358..2cda7ffc 100755
--- a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
+++ b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
@@ -14,9 +14,6 @@ module load gcc/hmpi25.0.0/hmpi
 module load gcc/kml25.0.0/kml
 module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
-./jarvis -install python3/3.9.9 gcc+mpi
-module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
-module load python3/3.9.9
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
 ./jarvis -install hdf5/1.12.1 gcc+mpi
 module load hdf5/1.12.1
@@ -27,6 +24,7 @@ cd ${JARVIS_ROOT}/software/apps/qp2
 git submodule update --init --recursive
 
 [ENV]
+yum install emacs -y
 module purge
 module use ./software/utils/hpckit/25.0.0/HPCKit/latest/modulefiles
 module load gcc/compiler12.3.1/gccmodule
@@ -35,17 +33,26 @@ module load gcc/kml25.0.0/kml
 module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
 module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
-module load python3/3.9.9
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
 module load hdf5/1.12.1
 
 [APP]
 app_name = qp2
 build_dir = ${JARVIS_ROOT}/software/apps/qp2
-binary_dir = 
+binary_dir =
 case_dir = ${JARVIS_ROOT}/software/apps/qp2
 
 [BUILD]
+cd ${JARVIS_ROOT}
+git clone https://github.com/TREX-CoE/trexio.git
+cd trexio
+./autogen.sh
+./configure
+make
+make install
+export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:${JARVIS_ROOT}/trexio/src/.libs
+
+cd ${JARVIS_ROOT}/software/apps/qp2
 sed -i 's/CC=gcc/CC=mpicc/g' configure
 sed -i 's/CXX=g++/CXX=mpicxx/g' configure
 #If you don't have HDF5, use trexio-nohdf5,; use trexio need add --with-hdf5=$HDF5_PATH
@@ -96,6 +103,7 @@ make
 ./bin/ninja clean
 
 [RUN]
-run = 
+run =
 binary = source quantum_package.rc && cd tests/input/ && qp create_ezfio -b 6-31g be.xyz -o be && qp run fci | tee output.fic.out
 nodes = 1
+
-- 
Gitee


From d6d008a76fece3caefefa54700f181908a0a01f7 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 25 Sep 2025 09:48:19 +0800
Subject: [PATCH 2/4] qp2

---
 templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
index 2cda7ffc..d53b1495 100755
--- a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
+++ b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
@@ -6,6 +6,7 @@ QuantumPackage/qp2/2.2.2
 
 [DEPENDENCY]
 set -e
+yum install emacs -y
 module purge
 ./jarvis -install hpckit/25.0.0 any
 module use ./software/utils/hpckit/25.0.0/HPCKit/latest/modulefiles
@@ -16,6 +17,7 @@ module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
 ./jarvis -install hdf5/1.12.1 gcc+mpi
+module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
 module load hdf5/1.12.1
 
 mkdir -p ${JARVIS_ROOT}/software/apps/qp2
@@ -24,7 +26,6 @@ cd ${JARVIS_ROOT}/software/apps/qp2
 git submodule update --init --recursive
 
 [ENV]
-yum install emacs -y
 module purge
 module use ./software/utils/hpckit/25.0.0/HPCKit/latest/modulefiles
 module load gcc/compiler12.3.1/gccmodule
@@ -32,8 +33,8 @@ module load gcc/hmpi25.0.0/hmpi
 module load gcc/kml25.0.0/kml
 module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
-module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
+module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
 module load hdf5/1.12.1
 
 [APP]
-- 
Gitee


From 2fca8396c64032c3a56f31e0eddffc4aedec5c44 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 25 Sep 2025 11:52:15 +0800
Subject: [PATCH 3/4] qp2

---
 templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
index d53b1495..8f0be2de 100755
--- a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
+++ b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
@@ -48,7 +48,7 @@ cd ${JARVIS_ROOT}
 git clone https://github.com/TREX-CoE/trexio.git
 cd trexio
 ./autogen.sh
-./configure
+./configure --with-hdf5=$HDF5_PATH
 make
 make install
 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:${JARVIS_ROOT}/trexio/src/.libs
-- 
Gitee


From faece29144d5777e44a24a50eae2a96ccdb33a54 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, 26 Sep 2025 09:55:23 +0800
Subject: [PATCH 4/4] qp2

---
 templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
index 8f0be2de..66afcd35 100755
--- a/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
+++ b/templates/qp2/2.2.2/qp2.arm.kgcc.hpckit.py3.config
@@ -16,8 +16,11 @@ module load gcc/kml25.0.0/kml
 module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
-./jarvis -install hdf5/1.12.1 gcc+mpi
+sed -i '10i sed -i '\''88s/-fp-model strict//'\'' ${JARVIS_TMP}/Python-3.9.9/Makefile' package/python3/3.9.9/install.sh
 module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
+./jarvis -install python3/3.9.9 gcc+mpi
+module load python3/3.9.9
+./jarvis -install hdf5/1.12.1 gcc+mpi
 module load hdf5/1.12.1
 
 mkdir -p ${JARVIS_ROOT}/software/apps/qp2
@@ -35,6 +38,7 @@ module unload gcc/kml25.0.0/kspblas/omp
 module unload gcc/kml25.0.0/kvml/serial
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpif77 F90=mpif90
 module use ./software/moduledeps/gcc12.3.1-hmpi25.0.0
+module load python3/3.9.9
 module load hdf5/1.12.1
 
 [APP]
@@ -107,4 +111,3 @@ make
 run =
 binary = source quantum_package.rc && cd tests/input/ && qp create_ezfio -b 6-31g be.xyz -o be && qp run fci | tee output.fic.out
 nodes = 1
-
-- 
Gitee