From 5c2261994bb6ddad544b6c4c308ecc45215a5a2c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com>
Date: Thu, 11 Dec 2025 10:26:05 +0800
Subject: [PATCH] qmcpack

---
 .../3.17.1/data.qmcpack-common.arm.cpu.config       | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/templates/qmcpack/3.17.1/data.qmcpack-common.arm.cpu.config b/templates/qmcpack/3.17.1/data.qmcpack-common.arm.cpu.config
index 269c2992..262f312e 100644
--- a/templates/qmcpack/3.17.1/data.qmcpack-common.arm.cpu.config
+++ b/templates/qmcpack/3.17.1/data.qmcpack-common.arm.cpu.config
@@ -44,14 +44,14 @@ module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}
 module load fftw/3.3.8
 module load hdf5-clang/1.10.1
 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort
-export PATH=${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/bin:$PATH
+export PATH=${JARVIS_LIBS}/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/bin:$PATH
 export PYTHONPATH=${JARVIS_ROOT}/qmcpack-3.17.1/nexus/lib:$PYTHONPATH
 
 [APP]
 app_name = qmcpack
 build_dir = ${JARVIS_ROOT}
-binary_dir = ${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/bin
-case_dir = ${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/examples/molecules/H2O/ 
+binary_dir =
+case_dir = ${JARVIS_LIBS}/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/examples/molecules/H2O/
 
 [BUILD]
 cd ${JARVIS_TMP}
@@ -62,7 +62,7 @@ export BLAS="-L${OPENBLAS_PATH}/lib -lopenblas"
 export CFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion"
 cmake \
 -DCMAKE_BUILD_TYPE=Release \
--DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0 \
+-DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1 \
 -DLIBXML2_LIBRARY=${LIBXML2_PATH}/lib/libxml2.so \
 -DZLIB_LIBRARY=${ZLIB_PATH}/lib/libz.so \
 -DFFTW_HOME=${FFTW_PATH} \
@@ -71,10 +71,10 @@ cmake \
 sed -i '130c         struct hash_base : std::unary_function<T, std::size_t> {};' ${BOOST_CLANG_PATH}/include/boost/container_hash/hash.hpp
 make -j
 make install
-cp -r ${JARVIS_TMP}/qmcpack-3.17.1/examples/ ${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1
+cp -r ${JARVIS_TMP}/qmcpack-3.17.1/examples/ ${JARVIS_LIBS}/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1
 
 [RUN]
-run =
+run = time -p mpirun --allow-run-as-root -np $(nproc) ${JARVIS_LIBS}/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/qmcpack/3.17.1/bin/qmcpack simple-H2O.xml 2>&1 |tee $LOG_FILE
 binary =
 nodes = 1
 
@@ -113,3 +113,4 @@ time -p mpirun  --allow-run-as-root -x $PATH -x $LD_LIBRARY_PATH -np 120 qmcpack
 
 echo "ALL commands executed. Performance log saved to $LOG_FILE"
 
+
-- 
Gitee