shengBTE安裝
- /軟件/linux/ShengBTE-v1.1.1-8a63749
$ cd ShengBTE-v1.1.1-8a63749/ShengBTE
$ cp arch.make.example Src/arch.make
$ vi arch.make
arch.make中需要修改的地方(intel編譯器)：
export FFLAGS=-traceback -debug -O2 -static_intel
export LDFLAGS=-L/home/user/REPOSITORY/spglib/lib -lsymspg # 改成spglib的lib64路徑：export LDFLAGS=-L/home/xxx/spglib/lib64 -lsymspg
export MPIFC=mpif90 # 改成：export MPIFC=mpiifort
# 加入intel編譯器的mkl路徑：/public/apps/intel2018/compilers_and_libraries_2018.5.274/linux/mkl
# 以下的em64t全部替換成intel64_lin
MKL=$(MKLROOT)/lib/em64t/libmkl_lapack95_lp64.a -Wl,--start-group
$(MKLROOT)/lib/em64t/libmkl_intel_lp64.a \
$(MKLROOT)/lib/em64t/libmkl_sequential.a \
$(MKLROOT)/lib/em64t/libmkl_core.a -Wl,--end-group -lpthread -lm
export LAPACK=$(MKL)
export LIBS=$(LAPACK)
修改完后的arch.make為：
export FFLAGS=-traceback -debug -O2 -static_intel
export LDFLAGS=-L/public/home/ylzhang/softwares/install/spglib/lib64 -lsymspg
export MPIFC=mpiifort
export MKLROOT=/public/apps/intel2018/compilers_and_libraries_2018.5.274/linux/mkl
MKL=$(MKLROOT)/lib/intel64_lin/libmkl_lapack95_lp64.a -Wl,--start-group \
$(MKLROOT)/lib/intel64_lin/libmkl_intel_lp64.a \
$(MKLROOT)/lib/intel64_lin/libmkl_sequential.a \
$(MKLROOT)/lib/intel64_lin/libmkl_core.a -Wl,--end-group -lpthread -lm
export LAPACK=$(MKL)
export LIBS=$(LAPACK)
$ make # 在上級目錄生成一個ShengBTE的執(zhí)行文件
- 添加環(huán)境變量
#shengBTE
export PATH=/home/ylzhang/softwaresAndScripts/ShengBTE:$PATH
thirdorder安裝
解壓完之后進入文件夾修改setup.py文件
主要給出spglib的INCLUDE_DIRS和LIBRARY_DIRS即include和lib64文件夾的路徑,修改完成后運行
$ python3 setup.py install
