From 0090c845627b9f3db264cd5a10d041eed5cc8fb9 Mon Sep 17 00:00:00 2001
From: cfmin <1163105507@qq.com>
Date: Tue, 22 Apr 2025 17:31:01 +0800
Subject: [PATCH] Add templates app PWDFT-master

---
 .../master/pwdft.arm.bisheng.hmpi.config      | 44 +++++++++++++++++++
 1 file changed, 44 insertions(+)
 create mode 100644 templates/PWDFT/master/pwdft.arm.bisheng.hmpi.config

diff --git a/templates/PWDFT/master/pwdft.arm.bisheng.hmpi.config b/templates/PWDFT/master/pwdft.arm.bisheng.hmpi.config
new file mode 100644
index 0000000..db8fe22
--- /dev/null
+++ b/templates/PWDFT/master/pwdft.arm.bisheng.hmpi.config
@@ -0,0 +1,44 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+PWDFT/master ${JARVIS_PROXY}/ebylaska/PWDFT/archive/refs/heads/master.zip PWDFT-master.zip
+
+[DEPENDENCY]
+module purge
+module use ./software/modulefiles
+./jarvis -install bisheng/4.1.0 com
+module load bisheng/4.1.0
+./jarvis -install hmpi/2.4.2 bisheng
+module load hmpi/2.4.2
+
+mkdir -p ${JARVIS_ROOT}/software/apps/pwdft/bin
+unzip ${JARVIS_DOWNLOAD}/PWDFT-master.zip -d ${JARVIS_TMP_DOWNLOAD}
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+module load hmpi/2.4.2
+
+[APP]
+app_name = pwdft
+build_dir = ${JARVIS_TMP_DOWNLOAD}/PWDFT-master
+binary_dir = ${JARVIS_ROOT}/software/apps/pwdft/bin
+case_dir = ${JARVIS_TMP_DOWNLOAD}/PWDFT-master/test
+
+[BUILD]
+sed -ri 's/\-m64/\-mabi=lp64/g' Nwpw/CMakeLists.txt
+sed -ri 's/\-mfpmath=sse//g' Nwpw/CMakeLists.txt
+cmake -H. -Bbuild -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpifort ./Nwpw
+cd build/
+make
+cp -ar pwdft ${JARVIS_ROOT}/software/apps/pwdft/bin/
+
+[CLEAN]
+rm -rf build
+
+[RUN]
+run = mpirun --allow-run-as-root -np $(nproc) --mca btl ^openib
+binary = pwdft eric0.nw
+nodes = 1
-- 
Gitee