From e0f560c6f9e5d9b42e9172db4389c7f0381308fd Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 18 Dec 2025 17:36:15 +0800
Subject: [PATCH 1/4] update vsp

---
 .../5.4.4/data.vasp_vtst.arm_clang.cpu.config | 106 +++++++++++++-----
 .../vasp/6.3.2/data.vasp.arm_clang.cpu.config |   6 +-
 2 files changed, 82 insertions(+), 30 deletions(-)

diff --git a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
index 1426a6a4..1fd6ebe2 100644
--- a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
+++ b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
@@ -6,38 +6,40 @@ vtstcode/179 http://theory.cm.utexas.edu/code/vtstcode-179.tgz
 
 
 [DEPENDENCY]
-# add gcc/mpi
-module use ${JARVIS_ROOT}/software/modulefiles
 module purge
-./jarvis -install bisheng/2.1.0 com
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/1.1.1 clang
-module load hmpi/1.1.1
-./jarvis -install openblas/0.3.18 clang
-module load openblas/0.3.18
-./jarvis -install scalapack/2.1.0/clang clang+mpi
-module load scalapack-clang/2.1.0
-./jarvis -install fftw/3.3.8 clang+mpi
-module load fftw/3.3.8
-cd ${JARVIS_ROOT}/tmp/
-tar zxvf ${JARVIS_ROOT}/downloads/vtstcode-179.tgz 
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+
+./jarvis -install fftw/yum com
+
+cd ${JARVIS_TMP}
+rm -rf vtstcode-179 vasp.5.4.4
+tar zxvf ${JARVIS_DOWNLOAD}/vtstcode-179.tgz 
+tar zxvf ${JARVIS_DOWNLOAD}/vasp.5.4.4.tar.gz
 
 [ENV]
-module use ./software/modulefiles
 module purge
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-module load hmpi/1.1.1
-module load openblas/0.3.18
-module load scalapack-clang/2.1.0
-module load fftw/3.3.8
+module use ${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
+module load bisheng/hmpi${HMPI_VERSION}/release
+module load bisheng/kml${HMPI_VERSION}/kml
+module load bisheng/kml${HMPI_VERSION}/kblas/multi
+export HPCKIT_PATH=${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}
+export KML_LIB=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib
+export KML_PATH=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml
+export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/${kp}:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${KML_LIB}/${kp}/kblas/multi:$LD_LIBRARY_PATH
+
+kml_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/noarch -lkm -lkm_l9"
+kml_inc=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/include
+blas_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/kblas/multi -lkblas"
+fftw_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp} -lkfft -lfftw3"
+scalapack_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/ -lkscalapack_full -lklapack_full -lkservice"
 
 [APP]
 app_name = VASP
-build_dir = ${JARVIS_ROOT}/tmp/
-binary_dir = 
-case_dir = 
+build_dir = ${JARVIS_TMP}
+binary_dir = ${JARVIS_TMP}/vasp/5.4.4/bin
+case_dir = your_case_dir
 
 [BUILD]
 cp vasp.5.4.4/src/chain.F vasp.5.4.4/src/chain.F_bak
@@ -46,11 +48,61 @@ sed -i "3147c\           TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)" vasp.5.4.4/src/main
 sed -i '71a\        bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \\' vasp.5.4.4/src/.objects
 sed -i '72a\        fire.o lanczos.o neb.o qm.o opt.o \\' vasp.5.4.4/src/.objects
 cd vasp.5.4.4/
-cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./
+
+cat > makefile.include << EOF
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \\
+              -DMPI -DMPI_BLOCK=8000 \\
+              -Duse_collective \\
+              -DscaLAPACK \\
+              -DCACHE_SIZE=5000 \\
+              -Davoidalloc \\
+              -Duse_bse_te \\
+              -Dtbdyn \\
+              -Dfock_dblbuf
+
+CPP         = flang -E -C -w \$*\$(FUFFIX) >\$*\$(SUFFIX) \$(CPP_OPTIONS)
+
+FC          = mpif90
+FCL         = mpif90
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w
+
+OFLAG       = -O3 -ffp-contract=fast -ffpe-trap=invalid,zero,overflow
+OFLAG_IN    = \$(OFLAG)
+DEBUG       = -O0
+
+LLIBS      = -L\${KML_LIB}/${kp} -lkfftf -L\${KML_LIB}/${kp}/kblas/omp -lkscalapack_full -lklapack_full -L\${KML_LIB}/${kp}/kblas/multi -lkblas -L\${KML_LIB}/noarch -lkfft -lkm -Xlinker -zmuldefs
+FFTW       ?= \${KML_LIB}/noarch
+LLIBS      += -L\$(FFTW) -lfftw3f -lfftw3
+INCS       = -I\${KML_PATH}/bisheng/include
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = \$(CPP)
+FC_LIB      = \$(FC)
+CC_LIB      = clang
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O3
+FREE_LIB    = \$(FREE)
+OBJECTS_LIB = linpack_double.o getshmem.o
+# For the parser library
+CXX_PARS    = clang++ -std=c++11
+LIBS       += parser
+LLIBS    += -Lparser -lparser -lstdc++
+# Normally no need to change this
+SRCDIR     = ../../src
+BINDIR     = ../../bin
+EOF
+
 make std
 
 
 [RUN]
-run = 
+run =  mpirun --allow-run-as-root -np 32 -x OMP_NUM_THREADS=1
 binary = vasp_std
 nodes = 1
diff --git a/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config b/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config
index 1aa402dc..b710365f 100644
--- a/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config
+++ b/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config
@@ -7,7 +7,7 @@
 set -e
 set -x
 module purge
-./jarvis -install hpckit/${HPCKIT_VERSION} com
+./jarvis -install hpckit/${HPCKIT_VERSION} any
 
 ./jarvis -install fftw/yum com
 
@@ -19,12 +19,12 @@ tar xf ${JARVIS_DOWNLOAD}/vasp.6.3.2.tgz
 set -e
 set -x
 module purge
-module use software/compiler/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module use ${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
 module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
 module load bisheng/hmpi${HMPI_VERSION}/release
 module load bisheng/kml${HMPI_VERSION}/kml
 module load bisheng/kml${HMPI_VERSION}/kblas/multi
-export HPCKIT_PATH=$JARVIS_COMPILER/hpckit/${HPCKIT_VERSION}
+export HPCKIT_PATH=${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}
 export KML_LIB=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib
 export KML_PATH=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml
 export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/${kp}:$LD_LIBRARY_PATH
-- 
Gitee


From d0ba6559bdca39d26dd019af097db91d0f044fef Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 18 Dec 2025 17:39:45 +0800
Subject: [PATCH 2/4] update

---
 templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
index 1fd6ebe2..40068695 100644
--- a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
+++ b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
@@ -13,6 +13,7 @@ module purge
 
 cd ${JARVIS_TMP}
 rm -rf vtstcode-179 vasp.5.4.4
+rm -rf vasp.5.4.4
 tar zxvf ${JARVIS_DOWNLOAD}/vtstcode-179.tgz 
 tar zxvf ${JARVIS_DOWNLOAD}/vasp.5.4.4.tar.gz
 
@@ -101,8 +102,7 @@ EOF
 
 make std
 
-
 [RUN]
-run =  mpirun --allow-run-as-root -np 32 -x OMP_NUM_THREADS=1
+run =  mpirun --allow-run-as-root -np $(nproc) -x OMP_NUM_THREADS=1
 binary = vasp_std
 nodes = 1
-- 
Gitee


From 0f12ea6dc8faa19d9bfb04d852057694bce39a81 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 18 Dec 2025 19:37:26 +0800
Subject: [PATCH 3/4] update

---
 templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config | 1 -
 1 file changed, 1 deletion(-)

diff --git a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
index 40068695..795a6692 100644
--- a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
+++ b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
@@ -13,7 +13,6 @@ module purge
 
 cd ${JARVIS_TMP}
 rm -rf vtstcode-179 vasp.5.4.4
-rm -rf vasp.5.4.4
 tar zxvf ${JARVIS_DOWNLOAD}/vtstcode-179.tgz 
 tar zxvf ${JARVIS_DOWNLOAD}/vasp.5.4.4.tar.gz
 
-- 
Gitee


From 4fe28b73613d524ce31b61db1940ec2d7ab5e9ee Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 18 Dec 2025 19:40:50 +0800
Subject: [PATCH 4/4] update
 templates/vasp/5.4.4/data.vasp_wannier90.arm_clang.cpu.config

---
 .../data.vasp_wannier90.arm_clang.cpu.config  | 112 +++++++++++++-----
 1 file changed, 82 insertions(+), 30 deletions(-)

diff --git a/templates/vasp/5.4.4/data.vasp_wannier90.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_wannier90.arm_clang.cpu.config
index cdcd5419..024d7396 100644
--- a/templates/vasp/5.4.4/data.vasp_wannier90.arm_clang.cpu.config
+++ b/templates/vasp/5.4.4/data.vasp_wannier90.arm_clang.cpu.config
@@ -5,53 +5,105 @@
 wannier90/1.2.0 https://github.com/wannier-developers/wannier90/archive/refs/tags/v1.2.tar.gz
 
 [DEPENDENCY]
-# add clang/mpi
-module use ${JARVIS_ROOT}/software/modulefiles
 module purge
-./jarvis -install bisheng/2.1.0 com
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/1.1.1 clang
-module load hmpi/1.1.1
-./jarvis -install openblas/0.3.18 clang
-module load openblas/0.3.18
-./jarvis -install scalapack/2.1.0/clang clang+mpi
-module load scalapack-clang/2.1.0
-./jarvis -install fftw/3.3.8 clang+mpi
-module load fftw/3.3.8
-cd ${JARVIS_ROOT}/tmp/
-tar -xvf ${JARVIS_ROOT}/downloads/v1.2.tar.gz
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+
+./jarvis -install fftw/yum com
+
+cd ${JARVIS_TMP}
+rm -rf wannier90-1.2 vasp.5.4.4
+tar zxvf ${JARVIS_DOWNLOAD}/v1.2.tar.gz
+tar zxvf ${JARVIS_DOWNLOAD}/vasp.5.4.4.tar.gz
 
 [ENV]
-module use ./software/modulefiles
 module purge
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-module load hmpi/1.1.1
-module load openblas/0.3.18
-module load scalapack-clang/2.1.0
-module load fftw/3.3.8
+module use ${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
+module load bisheng/hmpi${HMPI_VERSION}/release
+module load bisheng/kml${HMPI_VERSION}/kml
+module load bisheng/kml${HMPI_VERSION}/kblas/multi
+export HPCKIT_PATH=${JARVIS_UTILS}/hpckit/${HPCKIT_VERSION}
+export KML_LIB=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib
+export KML_PATH=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml
+export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/${kp}:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${KML_LIB}/${kp}/kblas/multi:$LD_LIBRARY_PATH
+
+kml_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/noarch -lkm -lkm_l9"
+kml_inc=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/include
+blas_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/kblas/multi -lkblas"
+fftw_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp} -lkfft -lfftw3"
+scalapack_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/ -lkscalapack_full -lklapack_full -lkservice"
 
 [APP]
 app_name = VASP
-build_dir = ${JARVIS_ROOT}/tmp
-binary_dir = 
-case_dir = 
+build_dir = ${JARVIS_TMP}
+binary_dir = ${JARVIS_TMP}/vasp/5.4.4/bin
+case_dir = your_case_dir
 
 [BUILD]
 cd wannier90-1.2
 cp config/make.sys.gfort make.sys
 sed -i "4c F90 = flang" make.sys
-sed -i '$a\\LIBS = -L${SCALAPACK_CLANG_PATH}/lib -L${OPENBLAS_PATH}/lib -lscalapack -lopenblas' make.sys
+sed -i '$a LIBS = -L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/ -lkscalapack_full -lklapack_full -lkservice -L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/kblas/multi -lkblas' make.sys
 make clean
 make wannier lib test
-cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./
-sed -i '10s/$/ \-Dtbdyn \-DVASP2WANNIER90/' makefile.include
-sed -i "21s/$/ \$\{JARVIS\_ROOT}\/tmp\/wannier90-1.2\/libwannier.a/" makefile.include
+
+cd ${JARVIS_TMP}/vasp/5.4.4
+
+cat > makefile.include << EOF
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \\
+              -DMPI -DMPI_BLOCK=8000 \\
+              -Duse_collective \\
+              -DscaLAPACK \\
+              -DCACHE_SIZE=5000 \\
+              -Davoidalloc \\
+              -Duse_bse_te \\
+              -Dtbdyn \\
+              -DVASP2WANNIER90
+
+CPP         = flang -E -C -w \$*\$(FUFFIX) >\$*\$(SUFFIX) \$(CPP_OPTIONS)
+
+FC          = mpif90
+FCL         = mpif90
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w
+
+OFLAG       = -O3 -ffp-contract=fast -ffpe-trap=invalid,zero,overflow
+OFLAG_IN    = \$(OFLAG)
+DEBUG       = -O0
+
+LLIBS      = -L\${KML_LIB}/${kp} -lkfftf -L\${KML_LIB}/${kp}/kblas/omp -lkscalapack_full -lklapack_full -L\${KML_LIB}/${kp}/kblas/multi -lkblas -L\${KML_LIB}/noarch -lkfft -lkm -Xlinker -zmuldefs
+FFTW       ?= \${KML_LIB}/noarch
+LLIBS      += ${JARVIS_TMP}/wannier90-1.2/libwannier.a -L\$(FFTW) -lfftw3f -lfftw3
+INCS       = -I\${KML_PATH}/bisheng/include
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = \$(CPP)
+FC_LIB      = \$(FC)
+CC_LIB      = clang
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O3
+FREE_LIB    = \$(FREE)
+OBJECTS_LIB = linpack_double.o getshmem.o
+# For the parser library
+CXX_PARS    = clang++ -std=c++11
+LIBS       += parser
+LLIBS    += -Lparser -lparser -lstdc++
+# Normally no need to change this
+SRCDIR     = ../../src
+BINDIR     = ../../bin
+EOF
+
 make veryclean
 make all
 
 [RUN]
-run = 
+run = mpirun --allow-run-as-root -np $(nproc) -x OMP_NUM_THREADS=1
 binary = vasp_std
 nodes = 1
-- 
Gitee