From a8ba04b04096fbc6a9c6a5040afca67cd92edb18 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com>
Date: Mon, 19 May 2025 15:06:25 +0800
Subject: [PATCH] psi

---
 .../psi4/1.3.2/data.psi4.arm.cpu.kgcc.config  | 88 +++++++++++++++++++
 1 file changed, 88 insertions(+)
 create mode 100644 templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config

diff --git a/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config b/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config
new file mode 100644
index 0000000..4e1499f
--- /dev/null
+++ b/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config
@@ -0,0 +1,88 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz psi4-1.3.2.tar.gz
+
+[DEPENDENCY]
+set -e
+set -x
+yum install -y python3 python3-devel python3-libs python3-pip
+pip3 install QCElemental QCEngine deepdiff
+sudo yum groupinstall "Development Tools" -y && sudo yum install glibc-devel -y
+pip3 install numpy --upgrade --force-reinstall
+sudo yum install -y make cmake 
+./jarvis -install kgcc/10.3.1 com
+module use software/modulefiles
+module purge
+module load kgcc/10.3.1
+export CC=`which gcc`
+export CXX=`which g++`
+export FC=`which gfortran`
+./jarvis -install openblas/0.3.18 gcc
+module use ./software/moduledeps/kgcc10.3.1/
+module load openblas/0.3.18
+export MATH_ROOT=$OPENBLAS_PATH
+./jarvis -install gau2grid/1.3.0 gcc
+module use ./software/moduledeps/kgcc10.3.1/
+module load gau2grid/1.3.0
+./jarvis -install libint/1.2.0  gcc
+module use ./software/moduledeps/kgcc10.3.1
+module load libint/1.2.0
+./jarvis -install libxc/4.3.0 gcc
+module use ./software/moduledeps/kgcc10.3.1
+module load libxc/4.3.0
+sudo yum install python3-devel
+./jarvis -install pybind11/2.6.2 gcc
+module use ./software/moduledeps/kgcc10.3.1
+module load pybind11/2.6.2
+
+tar -xzvf ${JARVIS_DOWNLOAD}/psi4-1.3.2.tar.gz
+mkdir -p PSI4
+cd ./PSI4
+mkdir build install
+
+[ENV]
+module use software/modulefiles
+module purge
+module load kgcc/10.3.1
+export CC=`which gcc`
+export CXX=`which g++`
+export FC=`which gfortran`
+module use ./software/moduledeps/kgcc10.3.1/
+module load openblas/0.3.18
+export MATH_ROOT=$OPENBLAS_PATH
+module use ./software/moduledeps/kgcc10.3.1/
+module load gau2grid/1.3.0
+module use ./software/moduledeps/kgcc10.3.1
+module load libint/1.2.0
+module use ./software/moduledeps/kgcc10.3.1
+module load libxc/4.3.0
+module use ./software/moduledeps/kgcc10.3.1
+module load pybind11/2.6.2
+
+[APP]
+app_name = psi4
+build_dir = ${JARVIS_ROOT}/psi4-1.3.2/
+binary_dir = ${JARVIS_ROOT}/PSI4/install/bin/
+case_dir = ${JARVIS_ROOT}/PSI4/install/share/psi4/samples/opt-multi-frozen-dimer-c2h/
+
+[BUILD]
+cmake -H. -B${JARVIS_ROOT}/PSI4/build -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/PSI4/install -Dpybind11_DIR=$PYBIND11_PATH/share/cmake/pybind11 -Dgau2grid_DIR=$GAU2GRID_PATH/share/cmake/gau2grid -DLibint_DIR=$LIBINT_PATH/share/cmake/Libint -DLibxc_DIR=$LIBXC_PATH/share/cmake/Libxc
+cd ${JARVIS_ROOT}/PSI4/build
+make -j$(nproc)  
+make install
+
+
+[CLEAN]
+make clean
+
+[RUN]
+run =
+binary = psi4 input.dat
+nodes = 1
+
+[PERF]
+perf= 
+nsys=
+ncu=--target-processes all
-- 
Gitee