shengBTE/thirdorder安装

shengBTE安装

• /软件/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编译器)：

export FFLAGS=-traceback -debug -O2 -static_intel
export LDFLAGS=-L/home/user/REPOSITORY/spglib/lib -lsymspg # 改成spglib的lib64路径：export LDFLAGS=-L/home/xxx/spglib/lib64 -lsymspg
export MPIFC=mpif90 # 改成：export MPIFC=mpiifort
# 加入intel编译器的mkl路径：/public/apps/intel2018/compilers_and_libraries_2018.5.274/linux/mkl 
# 以下的em64t全部替换成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为：

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 # 在上级目录生成一个ShengBTE的执行文件

• 添加环境变量

#shengBTE
export PATH=/home/ylzhang/softwaresAndScripts/ShengBTE:$PATH

thirdorder安装

解压完之后进入文件夹修改setup.py文件
主要给出spglib的INCLUDE_DIRS和LIBRARY_DIRS即include和lib64文件夹的路径,修改完成后运行

$ python3 setup.py install