diff --git a/container/openeuler.wannier90.arm.cpu.config.def b/container/openeuler.wannier90.arm.cpu.config.def
new file mode 100644
index 0000000000000000000000000000000000000000..4764063ba81caedef2d818d07f01e2c502e0accb
--- /dev/null
+++ b/container/openeuler.wannier90.arm.cpu.config.def
@@ -0,0 +1,35 @@
+BootStrap: docker
+From: openeuler/openeuler
+
+%environment
+ source /etc/profile || true
+ cd /hpcrunner
+ source env.sh
+
+%post
+ # Install the necessary development environment
+ yum install -y environment-modules git dmidecode pciutils wget vim
+ # Install base gcc
+ yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran unzip cmake python lapack lapack-devel
+ # install network package
+ yum install -y tcsh tcl lsof tk bc
+ source /etc/profile || true
+ git config --global http.sslVerify false
+ git clone https://gitee.com/openeuler/hpcrunner
+ cd hpcrunner
+ source ./init.sh
+ # add your personal files here
+ export LD_LIBRARY_PATH=/usr/local/lib64:$LD_LIBRARY_PATH
+ sed -i '6c tar -xvf ${JARVIS_DOWNLOAD}/v3.10.1.tar.gz' package/lapack/3.10.1/install.sh
+ # Switch config
+ ./jarvis -use templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config
+ # download dependency
+ ./jarvis -d
+ # install dependency
+ ./jarvis -dp
+ # build hpc
+ ./jarvis -b
+ # run hpc
+ ./jarvis -r
+ # clean tmp directory
+ rm -rf downloads tmp
diff --git a/container/openeuler.wannier90.x86.cpu.config.def b/container/openeuler.wannier90.x86.cpu.config.def
new file mode 100644
index 0000000000000000000000000000000000000000..0110ab10a8c07a9a3cd45782398b066a34f4aaa1
--- /dev/null
+++ b/container/openeuler.wannier90.x86.cpu.config.def
@@ -0,0 +1,36 @@
+BootStrap: docker
+From: openeuler/openeuler
+
+%environment
+ source /etc/profile || true
+ cd /hpcrunner
+ source env.sh
+
+%post
+ # Install the necessary development environment
+ yum install -y environment-modules git dmidecode pciutils wget vim
+ # Install base gcc
+ yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran python lapack lapack-devel
+ # install network package
+ yum install -y tcsh tcl lsof tk bc
+ source /etc/profile || true
+ git config --global http.sslVerify false
+ git clone https://gitee.com/openeuler/hpcrunner
+ cd hpcrunner
+ source ./init.sh
+ # add your personal files here
+ sed -i '12c make -j2 && make install' package/gcc/10.3.0/install.sh
+ sed -i '$c make -j2 install' package/openmpi/4.1.2/install.sh
+ sed -i '6c tar -xvf ${JARVIS_DOWNLOAD}/v3.10.1.tar.gz' package/lapack/3.10.1/install.sh
+ # Switch config
+ ./jarvis -use templates/wannier90/3.1.0/data.wannier90.amd.cpu.config
+ # download dependency
+ ./jarvis -d
+ # install dependency
+ ./jarvis -dp
+ # build hpc
+ ./jarvis -b
+ # run hpc
+ ./jarvis -r
+ # clean tmp directory
+ rm -rf downloads tmp
diff --git "a/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md" "b/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md"
new file mode 100644
index 0000000000000000000000000000000000000000..4ea6e7bda93fd9e6825b3d3398e29f92e5f0a7fa
--- /dev/null
+++ "b/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md"
@@ -0,0 +1,1119 @@
+# 《基于openEuler的QMCPACK软件测试报告》
+
+## 1.规范性自检
+
+项目使用了fprettify对文件进行格式化
+
+fprettify 是现代化的 Fortran 代码的自动格式化程序，它采用 Python 编写，对Fortran代码进行严格的空格格式化
+
+格式化范例如下，设置中限制了一行最大字符数，所以并非所有行进行了代码添加。
+
+```
+program demo
+integer :: endif,if,elseif
+integer,DIMENSION(2) :: function
+endif=3;if=2
+if(endif==2)then
+endif=5
+elseif=if+4*(endif+&
+2**10)
+elseif(endif==3)then
+function(if)=endif/elseif
+print*,endif
+endif
+end program
+------------------fprettify----------------------------
+program demo
+ integer :: endif, if, elseif
+ integer, DIMENSION(2) :: function
+ endif = 3; if = 2
+ if (endif == 2) then
+ endif = 5
+ elseif = if + 4*(endif + &
+ 2**10)
+ elseif (endif == 3) then
+ function(if) = endif/elseif
+ print *, endif
+ endif
+end program
+```
+
+对于当前项目，检查代码规范性，可以通过使用fprettify对所有源码进行重新格式化，然后使用git查看文件修改。
+
+统计代码不规范内容。
+
+### 1.1.选择统计文件类型
+
+统计项目文件类型及其文件数量
+
+使用python编写脚本文件
+
+```python
+import os
+
+print(os.getcwd())
+
+def getAllFiles(targetDir):
+ files = []
+ listFiles = os.listdir(targetDir)
+ for i in range(0, len(listFiles)):
+ path = os.path.join(targetDir, listFiles[i])
+ if os.path.isdir(path):
+ files.extend(getAllFiles(path))
+ elif os.path.isfile(path):
+ files.append(path)
+ return files
+
+all_files = getAllFiles(os.curdir)
+type_dict = dict()
+
+for each_file in all_files:
+ if os.path.isdir(each_file):
+ type_dict.setdefault("directory", 0)
+ type_dict["directory"] += 1
+ else:
+ ext = os.path.splitext(each_file)[1]
+ type_dict.setdefault(ext, 0)
+ type_dict[ext] += 1
+
+for each_type in dict(sorted(type_dict.items(), reverse=True, key=lambda item: item[1])).keys():
+ print("当前文件夹下共有[%s]的文件%d个" % (each_type, type_dict[each_type]))
+```
+
+在qmcpack项目根目录下运行,运行结果如下
+
+```bash
+python run.py
+/root/hpcrunner/downloads/wannier90-3.1.0
+当前文件夹下共有[]的文件74个
+当前文件夹下共有[.sh]的文件8个
+当前文件夹下共有[.f90]的文件19个
+当前文件夹下共有[.in]的文件2个
+当前文件夹下共有[.pl]的文件1个
+当前文件夹下共有[.travisci]的文件1个
+当前文件夹下共有[.kpt]的文件9个
+当前文件夹下共有[.gnu]的文件6个
+当前文件夹下共有[.g95]的文件1个
+当前文件夹下共有[.wpout-NOA]的文件2个
+当前文件夹下共有[.gfort]的文件2个
+当前文件夹下共有[.md]的文件6个
+当前文件夹下共有[.inc_more]的文件1个
+当前文件夹下共有[.py]的文件57个
+当前文件夹下共有[.mod]的文件33个
+当前文件夹下共有[.chk]的文件58个
+当前文件夹下共有[.wpout]的文件29个
+当前文件夹下共有[.macports]的文件1个
+当前文件夹下共有[.proj]的文件1个
+当前文件夹下共有[.sym]的文件2个
+当前文件夹下共有[.win]的文件1108个
+当前文件夹下共有[.mmn]的文件64个
+当前文件夹下共有[.fig]的文件1个
+当前文件夹下共有[.UPF]的文件27个
+当前文件夹下共有[.yaml]的文件1个
+当前文件夹下共有[.yml]的文件2个
+当前文件夹下共有[.ifort_tcm]的文件1个
+当前文件夹下共有[.gfort+openmpi]的文件1个
+当前文件夹下共有[.amn]的文件69个
+当前文件夹下共有[.rst]的文件2个
+当前文件夹下共有[.dat]的文件87个
+当前文件夹下共有[.inc]的文件24个
+当前文件夹下共有[.x]的文件3个
+当前文件夹下共有[.log]的文件31个
+当前文件夹下共有[.pathscale]的文件1个
+当前文件夹下共有[.pw2wan]的文件43个
+当前文件夹下共有[.1]的文件24个
+当前文件夹下共有[.scf]的文件39个
+当前文件夹下共有[.spn]的文件6个
+当前文件夹下共有[.out]的文件4个
+当前文件夹下共有[.ifort]的文件1个
+当前文件夹下共有[.eps]的文件16个
+当前文件夹下共有[.vdw]的文件4个
+当前文件夹下共有[.nag]的文件1个
+当前文件夹下共有[.upf]的文件1个
+当前文件夹下共有[.wout]的文件12个
+当前文件夹下共有[.inp]的文件5个
+当前文件夹下共有[.xlf]的文件1个
+当前文件夹下共有[.eig]的文件67个
+当前文件夹下共有[.wpout-gyrotropic]的文件2个
+当前文件夹下共有[.F90]的文件31个
+当前文件夹下共有[.bib]的文件2个
+当前文件夹下共有[.qe]的文件1个
+当前文件夹下共有[.nscf]的文件41个
+当前文件夹下共有[.pgf90]的文件1个
+当前文件夹下共有[.2]的文件1个
+当前文件夹下共有[.homebrew]的文件1个
+当前文件夹下共有[.dmn]的文件2个
+当前文件夹下共有[.tex]的文件54个
+当前文件夹下共有[.pyc]的文件33个
+当前文件夹下共有[.png]的文件129个
+当前文件夹下共有[.m]的文件1个
+当前文件夹下共有[.header]的文件1个
+当前文件夹下共有[.o]的文件32个
+当前文件夹下共有[.sun]的文件1个
+当前文件夹下共有[.c]的文件1个
+当前文件夹下共有[.alpha]的文件1个
+当前文件夹下共有[.xyz]的文件2个
+当前文件夹下共有[.uHu]的文件16个
+当前文件夹下共有[.bz2]的文件98个
+当前文件夹下共有[.dynlib]的文件1个
+当前文件夹下共有[.gz]的文件2个
+当前文件夹下共有[.txt]的文件10个
+当前文件夹下共有[.pov]的文件1个
+当前文件夹下共有[.install]的文件1个
+当前文件夹下共有[.pdf]的文件83个
+当前文件夹下共有[.args=-pp]的文件68个
+
+```
+
+查看上述结果可知主要源码文件后缀名为 `F90`,`f90`,`py`,`sh`,`gfort`。
+
+### 1.2.统计源码总行数
+
+统计所有源码文件的代码行数
+
+```bash
+ find ./ -regex ".*\.F90\|.*\.f90\|.*\.py"\|.*\.sh"\|.*\.gfort"\
+ | xargs wc -l
+```
+
+统计结果
+
+```bash
+ 82082 total
+```
+
+### 1.3.统计不符合要求的总行数
+
+对文件后缀名为 `f90`,`hpp`,`h`,`py`,`sh`,`c`,`csh`,`cc`,`pl`, 的所有文件进行格式
+通过git与clang-format结合的方式进行统计
+
+```bash
+[root@ecs-4200 wannier90]#fprettify -r ./
+57 files changed, 96082 insertions(+), 96213 deletions(-)
+ rewrite pwscf/v3.2.3/pw2wannier90.f90 (78%)
+ rewrite pwscf/v4.0/pw2wannier90.f90 (73%)
+ rewrite pwscf/v4.1/pw2wannier90.f90 (73%)
+ rewrite pwscf/v5.0/pw2wannier90.f90 (79%)
+ rewrite pwscf/v6.0/pw2wannier90.f90 (77%)
+ rewrite pwscf/v6.2.1/pw2wannier90.f90 (77%)
+ rewrite pwscf/v6.3/pw2wannier90.f90 (76%)
+ rewrite pwscf/v6.3/pw2wannier90_legacy.f90 (77%)
+ rewrite pwscf/v6.4/pw2wannier90.f90 (76%)
+ rewrite pwscf/v6.5/pw2wannier90.f90 (76%)
+ rewrite src/comms.F90 (85%)
+ rewrite src/constants.F90 (60%)
+ rewrite src/disentangle.F90 (88%)
+ rewrite src/error.F90 (77%)
+ rewrite src/hamiltonian.F90 (88%)
+ rewrite src/io.F90 (80%)
+ rewrite src/kmesh.F90 (90%)
+ rewrite src/overlap.F90 (75%)
+ rewrite src/plot.F90 (91%)
+ rewrite src/postw90/berry.F90 (92%)
+ rewrite src/postw90/boltzwann.F90 (87%)
+ rewrite src/postw90/dos.F90 (65%)
+ rewrite src/postw90/geninterp.F90 (86%)
+ rewrite src/postw90/get_oper.F90 (92%)
+ rewrite src/postw90/gyrotropic.F90 (94%)
+ rewrite src/postw90/kpath.F90 (93%)
+ rewrite src/postw90/kslice.F90 (89%)
+ rewrite src/postw90/postw90.F90 (89%)
+ rewrite src/postw90/postw90_common.F90 (85%)
+ rewrite src/postw90/postw90_readwrite.F90 (93%)
+ rewrite src/postw90/postw90_types.F90 (61%)
+ rewrite src/postw90/spin.F90 (88%)
+ rewrite src/postw90/wan_ham.F90 (91%)
+ rewrite src/readwrite.F90 (88%)
+ rewrite src/sitesym.F90 (92%)
+ rewrite src/transport.F90 (90%)
+ rewrite src/utility.F90 (84%)
+ rewrite src/w90chk2chk.F90 (91%)
+ rewrite src/w90spn2spn.F90 (85%)
+ rewrite src/wannier90_readwrite.F90 (93%)
+ rewrite src/wannier90_types.F90 (61%)
+ rewrite src/wannier_lib.F90 (82%)
+ rewrite src/wannier_prog.F90 (83%)
+ rewrite src/wannierise.F90 (86%)
+ rewrite src/ws_distance.F90 (81%)
+ rewrite test-suite/library-mode-test/test_library.F90 (88%)
+ rewrite utility/PL_assessment/PL_assess.f90 (81%)
+ rewrite utility/w90pov/src/driver.f90 (95%)
+ rewrite utility/w90pov/src/io.f90 (85%)
+ rewrite utility/w90vdw/w90vdw.f90 (86%)
+```
+
+### 1.4.统计结果
+
+综上信息，项目中代码规范性自检检查结果为
+
+通过率 : 0.2% 1-96213/96400*100%
+
+不通过率 : 99.8% 96213/96400*100%
+
+## 2.功能性测试
+
+### 2.1.所选测试案例
+
+qmcpack内置了大量的单元测试，可以使用其进行单元测试文件内容。
+
+单元测试文件列表（部分）如下
+
+```bash
+[root@host- build]# tree tests
+test-suite/
+├── checkpoints
+│ ├── cu_postw90
+│ │ └── copper.chk.fmt.bz2
+│ ├── example02
+│ │ ├── lead.amn
+│ │ ├── lead.chk.fmt.bz2
+│ │ ├── lead.eig
+│ │ ├── lead.mmn
+│ │ ├── lead.win
+│ │ └── Makefile
+│ ├── fe_postw90
+│ │ ├── Fe.amn
+│ │ ├── Fe.chk.fmt.bz2
+│ │ ├── Fe.eig
+│ │ ├── Fe.mmn.bz2
+│ │ ├── Fe.uHu.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── gaas_postw90
+│ │ ├── gaas.amn
+│ │ ├── gaas.chk.fmt.bz2
+│ │ ├── gaas.eig
+│ │ ├── gaas.mmn
+│ │ ├── gaas.mmn.bz2
+│ │ ├── gaas.win
+│ │ └── Makefile
+│ ├── gaas_shc_postw90
+│ │ ├── GaAs.amn.bz2
+│ │ ├── GaAs.chk.fmt.bz2
+│ │ ├── GaAs.eig
+│ │ ├── GaAs.mmn.bz2
+│ │ ├── GaAs.win
+│ │ └── Makefile
+│ ├── pt_shc_postw90
+│ │ ├── Makefile
+│ │ ├── Pt.amn.bz2
+│ │ ├── Pt.chk.fmt.bz2
+│ │ ├── Pt.eig
+│ │ ├── Pt.mmn.bz2
+│ │ ├── Pt.spn.bz2
+│ │ └── Pt.win
+│ ├── README.txt
+│ ├── si_geninterp
+│ │ ├── Makefile
+│ │ ├── silicon.amn
+│ │ ├── silicon.chk.fmt.bz2
+│ │ ├── silicon.eig
+│ │ ├── silicon.mmn.bz2
+│ │ └── silicon.win
+│ ├── si_geninterp_wsdistance
+│ │ ├── Makefile
+│ │ ├── silicon.amn
+│ │ ├── silicon.chk.fmt.bz2
+│ │ ├── silicon.eig
+│ │ └── silicon.win
+│ └── te_postw90
+│ ├── Te.chk.fmt.bz2
+│ └── Te.uHu.bz2
+├── clean_tests
+├── config
+│ ├── README.md
+│ └── TestFarm
+│ ├── farm2_gcc520.inc
+│ ├── farm2_intel13.inc
+│ ├── farm2_intel15.inc
+│ ├── farm2_nag6.inc
+│ ├── farm2_pgi15.inc
+│ ├── farmer3_gcc493.inc
+│ ├── farmer3_intel15.inc
+│ ├── farmer4_gcc485_openblas.inc
+│ ├── farmer_gcc485.inc
+│ ├── farmer_gcc485_serial.inc
+│ ├── farmer_gcc640_serial.inc
+│ ├── farmer_gcc730_openmpi1107.inc
+│ ├── farmer_intel12.inc
+│ ├── farmer_intel13.inc
+│ ├── farmer_intel15.inc
+│ ├── farmer_intel17_impi.inc
+│ ├── farmer_intel17_openmpi313.inc
+│ ├── farmer_intel18_openmpi313.inc
+│ └── farmer_pgi18_mvapich23b.inc
+├── library-mode-test
+│ ├── CELL
+│ ├── compare_results.py
+│ ├── EIG
+│ ├── gaas.amn
+│ ├── gaas.eig
+│ ├── gaas.mmn
+│ ├── gaas.win
+│ ├── KPOINTS
+│ ├── Makefile
+│ ├── PARAMS
+│ ├── POSITIONS
+│ ├── README
+│ ├── ref
+│ │ ├── gaas.amn -> ../gaas.amn
+│ │ ├── gaas.eig -> ../gaas.eig
+│ │ ├── gaas.mmn -> ../gaas.mmn
+│ │ ├── gaas_ref.wout
+│ │ ├── gaas.win -> ../gaas.win
+│ │ ├── README.txt
+│ │ └── results_ref.dat
+│ ├── run.sh
+│ └── test_library.F90
+├── README.md
+├── run_tests
+├── testcode
+│ ├── bin
+│ │ └── testcode.py
+│ ├── lib
+│ │ └── testcode2
+│ │ ├── ansi.py
+│ │ ├── compatibility.py
+│ │ ├── config.py
+│ │ ├── dir_lock.py
+│ │ ├── exceptions.py
+│ │ ├── _functools_dummy.py
+│ │ ├── __init__.py
+│ │ ├── queues.py
+│ │ ├── util.py
+│ │ ├── validation.py
+│ │ └── vcs.py
+│ ├── LICENSE
+│ └── README.rst
+├── testcode-README.txt
+├── tests
+│ ├── jobconfig
+│ ├── partestw90_mpierr
+│ │ ├── benchmark.out.default.inp=wannier.win
+│ │ ├── wannier.amn
+│ │ ├── wannier.mmn
+│ │ └── wannier.win
+│ ├── testpostw90_boltzwann
+│ │ ├── benchmark.out.default.inp=silicon.win
+│ │ ├── Makefile
+│ │ ├── silicon.amn
+│ │ ├── silicon.chk.fmt.bz2 -> ../../checkpoints/si_geninterp_wsdistance/silicon.chk.fmt.bz2
+│ │ ├── silicon.eig
+│ │ ├── silicon.mmn.bz2 -> ../../checkpoints/si_geninterp/silicon.mmn.bz2
+│ │ └── silicon.win
+│ ├── testpostw90_example04_dos
+│ │ ├── benchmark.out.default.inp=copper.win
+│ │ ├── copper.chk.fmt.bz2 -> ../../checkpoints/cu_postw90/copper.chk.fmt.bz2
+│ │ ├── copper.eig
+│ │ ├── copper.win
+│ │ └── Makefile
+│ ├── testpostw90_example04_pdos
+│ │ ├── benchmark.out.default.inp=copper.win
+│ │ ├── copper.chk.fmt.bz2 -> ../../checkpoints/cu_postw90/copper.chk.fmt.bz2
+│ │ ├── copper.eig
+│ │ ├── copper.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_ahc
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_ahc_adaptandfermi
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn -> ../testpostw90_fe_ahc/Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../testpostw90_fe_ahc/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig -> ../testpostw90_fe_ahc/Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../testpostw90_fe_ahc/Fe.mmn.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_dos_spin
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn -> ../../checkpoints/fe_postw90/Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig -> ../../checkpoints/fe_postw90/Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.spn
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_kpathcurv
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.uHu.bz2 -> ../../checkpoints/fe_postw90/Fe.uHu.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_kpathmorbcurv
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.uHu.bz2 -> ../../checkpoints/fe_postw90/Fe.uHu.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_kpathmorbcurv_ws
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn -> ../../checkpoints/fe_postw90/Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig -> ../../checkpoints/fe_postw90/Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.uHu.bz2 -> ../../checkpoints/fe_postw90/Fe.uHu.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+│ ├── testpostw90_fe_kslicecurv
+│ │ ├── benchmark.out.default.inp=Fe.win
+│ │ ├── Fe.amn
+│ │ ├── Fe.chk.fmt.bz2 -> ../../checkpoints/fe_postw90/Fe.chk.fmt.bz2
+│ │ ├── Fe.eig
+│ │ ├── Fe.mmn.bz2 -> ../../checkpoints/fe_postw90/Fe.mmn.bz2
+│ │ ├── Fe.uHu.bz2 -> ../../checkpoints/fe_postw90/Fe.uHu.bz2
+│ │ ├── Fe.win
+│ │ └── Makefile
+...
+```
+
+在项目根目录下执行命令来运行单元测试和确定性测试
+
+```bash
+export OMPI_ALLOW_RUN_AS_ROOT=1
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
+make tests
+```
+
+### 2.2.运行结果
+
+```bash
+(cd ./src/obj && make -f ../Makefile.2 w90chk2chk)
+make[1]: Entering directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+make[1]: Nothing to be done for 'w90chk2chk'.
+make[1]: Leaving directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+(cd ./src/obj && make -f ../Makefile.2 wannier)
+make[1]: Entering directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+make[1]: Nothing to be done for 'wannier'.
+make[1]: Leaving directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+(cd ./src/obj && make -f ../Makefile.2 post)
+make[1]: Entering directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+make[1]: Nothing to be done for 'post'.
+make[1]: Leaving directory '/root/hpcrunner/software/libs/wannier90/src/obj'
+(cd ./test-suite && ./run_tests --category=default )
+Using executable: /root/hpcrunner/software/libs/wannier90/test-suite/tests/../../wannier90.x.
+Using executable: /root/hpcrunner/software/libs/wannier90/test-suite/tests/../../postw90.x.
+Test id: 25092022-2.
+Benchmark: default.
+
+tests/testpostw90_boltzwann - silicon.win: Passed.
+
+tests/testpostw90_example04_dos - copper.win: Passed.
+
+tests/testpostw90_example04_pdos - copper.win: Passed.
+
+tests/testpostw90_fe_ahc - Fe.win: Passed.
+
+tests/testpostw90_fe_ahc_adaptandfermi - Fe.win: Passed.
+
+tests/testpostw90_fe_dos_spin - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathcurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathmorbcurv_ws - Fe.win: Passed.
+
+tests/testpostw90_fe_kslicecurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kslicemorb - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_Axy - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_Szz - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_jdos - Fe.win: Passed.
+
+tests/testpostw90_fe_morb - Fe.win: Passed.
+
+tests/testpostw90_fe_morbandahc - Fe.win: Passed.
+
+tests/testpostw90_fe_spin - Fe.win: Passed.
+
+tests/testpostw90_gaas_kdotp - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_eta_corr - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_scphase2 - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_scphase2_ws - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_ws - gaas.win: Passed.
+
+tests/testpostw90_gaas_shc - GaAs.win: Passed.
+
+tests/testpostw90_pt_kpathbandsshc - Pt.win: Passed.
+
+tests/testpostw90_pt_kpathshc - Pt.win: Passed.
+
+tests/testpostw90_pt_ksliceshc - Pt.win: Passed.
+
+tests/testpostw90_pt_shc - Pt.win: Passed.
+
+tests/testpostw90_pt_shc_ryoo - Pt.win: Passed.
+
+tests/testpostw90_si_geninterp - silicon.win: Passed.
+
+tests/testpostw90_si_geninterp_wsdistance - silicon.win: Passed.
+
+tests/testpostw90_te_gyrotropic - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_C - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_D0 - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_Dw - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_K - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_NOA - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_dos - Te.win: Passed.
+
+tests/testw90_basic1 - wannier.win: Passed.
+
+tests/testw90_basic2 - wannier.win: Passed.
+
+tests/testw90_benzene_gamma_val - benzene.win: Passed.
+
+tests/testw90_benzene_gamma_val_hexcell - benzene.win: Passed.
+
+tests/testw90_benzene_gamma_valcond - benzene.win: Passed.
+
+tests/testw90_bvec - lead.win: Passed.
+
+tests/testw90_cube_format - gaas.win: Passed.
+
+tests/testw90_disentanglement_sawfs - H3S.win: Passed.
+
+tests/testw90_example01 - gaas.win: Passed.
+
+tests/testw90_example02 - lead.win: Passed.
+
+tests/testw90_example02_restart - lead.win: Passed.
+
+tests/testw90_example03 - silicon.win: Passed.
+
+tests/testw90_example03_labelinfo - silicon.win: Passed.
+
+tests/testw90_example03_optmem - silicon.win: Passed.
+
+tests/testw90_example04 - copper.win: Passed.
+
+tests/testw90_example05 - diamond.win: Passed.
+
+tests/testw90_example07 - silane.win: Passed.
+
+tests/testw90_example11_1 - silicon.win: Passed.
+
+tests/testw90_example11_2 - silicon.win: Passed.
+
+tests/testw90_example21_As_sp - GaAs.win: Passed.
+
+tests/testw90_example26 - gaas.win: Passed.
+
+tests/testw90_gaas_disentanglement_issue192 - gaas.win: Passed.
+
+tests/testw90_lavo3_dissphere - LaVO3.win: Passed.
+
+tests/testw90_na_chain_gamma - Na_chain.win: Passed.
+
+tests/testw90_nnkpt1 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt2 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt3 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt4 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt5 - wannier.win: Passed.
+
+tests/testw90_precond_1 - gaas1.win: Passed.
+
+tests/testw90_precond_2 - gaas2.win: Passed.
+
+tests/testw90_write_u_matrices - gaas.win: Passed.
+
+All done. 70 out of 70 tests passed.
+(cd ./test-suite && ./run_tests --category=par --numprocs=4 )
+Using executable: /root/hpcrunner/software/libs/wannier90/test-suite/tests/../../wannier90.x.
+Using executable: /root/hpcrunner/software/libs/wannier90/test-suite/tests/../../postw90.x.
+Test id: 25092022-3.
+Benchmark: default.
+
+tests/partestw90_mpierr - wannier.win: Passed.
+
+tests/testpostw90_boltzwann - silicon.win: Passed.
+
+tests/testpostw90_example04_dos - copper.win: Passed.
+
+tests/testpostw90_example04_pdos - copper.win: Passed.
+
+tests/testpostw90_fe_ahc - Fe.win: Passed.
+
+tests/testpostw90_fe_ahc_adaptandfermi - Fe.win: Passed.
+
+tests/testpostw90_fe_dos_spin - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathcurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kpathmorbcurv_ws - Fe.win: Passed.
+
+tests/testpostw90_fe_kslicecurv - Fe.win: Passed.
+
+tests/testpostw90_fe_kslicemorb - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_Axy - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_Szz - Fe.win: Passed.
+
+tests/testpostw90_fe_kubo_jdos - Fe.win: Passed.
+
+tests/testpostw90_fe_morb - Fe.win: Passed.
+
+tests/testpostw90_fe_morbandahc - Fe.win: Passed.
+
+tests/testpostw90_fe_spin - Fe.win: Passed.
+
+tests/testpostw90_gaas_kdotp - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_eta_corr - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_scphase2 - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_scphase2_ws - gaas.win: Passed.
+
+tests/testpostw90_gaas_sc_xyz_ws - gaas.win: Passed.
+
+tests/testpostw90_gaas_shc - GaAs.win: Passed.
+
+tests/testpostw90_pt_kpathbandsshc - Pt.win: Passed.
+
+tests/testpostw90_pt_kpathshc - Pt.win: Passed.
+
+tests/testpostw90_pt_ksliceshc - Pt.win: Passed.
+
+tests/testpostw90_pt_shc - Pt.win: Passed.
+
+tests/testpostw90_pt_shc_ryoo - Pt.win: Passed.
+
+tests/testpostw90_si_geninterp - silicon.win: Passed.
+
+tests/testpostw90_si_geninterp_wsdistance - silicon.win: Passed.
+
+tests/testpostw90_te_gyrotropic - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_C - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_D0 - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_Dw - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_K - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_NOA - Te.win: Passed.
+
+tests/testpostw90_te_gyrotropic_dos - Te.win: Passed.
+
+tests/testw90_basic1 - wannier.win: Passed.
+
+tests/testw90_basic2 - wannier.win: Passed.
+
+tests/testw90_benzene_gamma_val - benzene.win: Passed.
+
+tests/testw90_benzene_gamma_val_hexcell - benzene.win: Passed.
+
+tests/testw90_benzene_gamma_valcond - benzene.win: Passed.
+
+tests/testw90_bvec - lead.win: Passed.
+
+tests/testw90_cube_format - gaas.win: Passed.
+
+tests/testw90_disentanglement_sawfs - H3S.win: Passed.
+
+tests/testw90_example01 - gaas.win: Passed.
+
+tests/testw90_example02 - lead.win: Passed.
+
+tests/testw90_example02_restart - lead.win: Passed.
+
+tests/testw90_example03 - silicon.win: Passed.
+
+tests/testw90_example03_labelinfo - silicon.win: Passed.
+
+tests/testw90_example03_optmem - silicon.win: Passed.
+
+tests/testw90_example04 - copper.win: Passed.
+
+tests/testw90_example05 - diamond.win: Passed.
+
+tests/testw90_example07 - silane.win: Passed.
+
+tests/testw90_example11_1 - silicon.win: Passed.
+
+tests/testw90_example11_2 - silicon.win: Passed.
+
+tests/testw90_example21_As_sp - GaAs.win: Passed.
+
+tests/testw90_example26 - gaas.win: Passed.
+
+tests/testw90_gaas_disentanglement_issue192 - gaas.win: Passed.
+
+tests/testw90_lavo3_dissphere - LaVO3.win: Passed.
+
+tests/testw90_na_chain_gamma - Na_chain.win: Passed.
+
+tests/testw90_nnkpt1 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt2 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt3 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt4 - wannier.win (arg(s): -pp): Passed.
+
+tests/testw90_nnkpt5 - wannier.win: Passed.
+
+tests/testw90_precond_1 - gaas1.win: Passed.
+
+tests/testw90_precond_2 - gaas2.win: Passed.
+
+tests/testw90_write_u_matrices - gaas.win: Passed.
+
+All done. 71 out of 71 tests passed.
+```
+
+测试结果
+
+单元测试运行正常，说明各类型函数和功能都响应正常。测试通过。
+
+## 3.性能测试
+
+### 3.1.测试平台信息对比
+
+todo x86
+
+| | arm信息 | x86信息 |
+| -------- | --------------------------------- | -------------------------------- |
+| 操作系统 | openEuler 20.03 (LTS) | openEuler 20.03 (LTS) |
+| 内核版本 | 4.19.90-2003.4.0.0036.oe1.aarch64 | 4.19.90-2112.8.0.0131.oe1.x86_64 |
+
+### 3.2.测试软件环境信息对比
+
+| | arm信息 | x86信息 |
+| -------- | ------------- | --------- |
+| gcc | kgcc 10.3.1 | gcc 10.3.0 |
+| mpi | hmpi1.2.0 | openmpi4.1.2 |
+| BLAS | 3.10.0 | 3.10.0 |
+| lapack | 3.10.1 | 3.10.1 |
+
+### 3.3.测试硬件性能信息对比
+
+| | arm信息 | x86信息 |
+| ------ | ----------- | -------- |
+| cpu | Kunpeng 920 | Intel(R) Xeon(R) Gold 6278C CPU @ 2.60GHz |
+| 核心数 | 8 | 4 |
+| 内存 | 16 GB | 16 GB |
+| 磁盘io | 1.3 GB/s | 132.57 MB/s|
+| 虚拟化 | KVM | KVM |
+
+### 3.4.测试选择的案例
+
+examples/molecules/H2O 目录下的文件 simple-H2O.xml
+
+对水分子进行一个简短的扩散蒙特卡罗计算
+
+测试文件（部分）如下
+
+```xml
+! Gallium Arsenide: Tutorial Example 1
+
+ num_wann = 4
+ num_iter = 20
+
+
+! SYSTEM
+
+begin unit_cell_cart
+bohr
+-5.367 0.000 5.367
+ 0.000 5.367 5.367
+-5.367 5.367 0.000
+end unit_cell_cart
+
+begin atoms_frac
+Ga 0.00 0.00 0.00
+As 0.25 0.25 0.25
+end atoms_frac
+
+begin projections
+As:sp3
+end projections
+
+! KPOINTS
+
+mp_grid : 2 2 2
+
+begin kpoints
+0.0 0.0 0.0
+0.0 0.0 0.5
+0.0 0.5 0.0
+0.0 0.5 0.5
+0.5 0.0 0.0
+0.5 0.0 0.5
+0.5 0.5 0.0
+0.5 0.5 0.5
+end kpoints
+
+!We set this flag to read the bloch states from
+!a formatted file. This is to ensure the example
+!works on all platforms. The default (.false.) state
+!should be used on production runs
+wvfn_formatted=.true.
+
+```
+
+### 3.6.单线程
+
+单线程运行测试时间对比（五次运行取平均值）
+
+| | arm | x86 |
+| ----------- | ---------- | -------- |
+| 实际CPU时间 | 4.142s | 2.707s |
+| 用户时间 | 4.065s | 2.628s |
+
+### 3.7.多线程
+
+多线程运行测试时间对比（五次运行取平均值）
+
+| | arm | x86 |
+| ----------- | ---------- | --------- |
+| 线程数 | 4 | 4 |
+| 实际CPU时间 | 0.154s | 0.118s |
+| 用户时间 | 0.0289s | 0.202s |
+
+arm多线程时间耗费数据表：
+
+| 线程 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 |
+| :------------ | -------- | ------- | ------- | -------- | ------- | -------- | ------- | ------- |
+| 用户时间(s) | 4.142| 2.205 | 1.599 | 1.255 | 1.067 | 0.935 | 0.876 | 0.811 |
+| 用户态时间(s) | 4.065 | 4.241 | 4.529 | 4.674 | 4.889 | 5.102 | 5.491 | 5.680 |
+| 内核态时间(s) | 0.028 | 0.044 | 0.068 | 0.071 | 0.069 | 0.116 | 0.144 | 0.557 |
+
+x86多线程时间耗费数据表：
+
+| 线程 | 1 | 2 | 3 | 4 |
+| --------------- | ------ | ------ | ------- | ------- |
+| 用户时间 （s） | 2.707 | 1.492 | 1.107 | 0.892 |
+| 用户态时间（s） | 2.628 | 2.801 | 3.041 | 3.158 |
+| 内核态时间（s） | 0.031 | 0.055 | 0.079 | 0.130 |
+
+由上表可知，在线程逐渐增加的情况下，所减少的用户时间并非线性关系，线程数增加后，运算用时并未显著下降，且系统调用的时间有较为明显的上升趋势。
+
+### 3.8.测试总结
+
+arm平台内核态时间，在相同线程数下比x86平台耗费更少。随着线程数的增加，两个平台的对于同一个应用的所耗费的时间差距逐渐减少。
+
+且线程增加并不会无限制减少应用的实际耗费时间，在合理的范围内分配线程数才能更好的利用算力资源。
+
+## 4.精度测试
+
+### 4.1.所选测试案例
+
+test-suite/tests/testpostw90_boltzwann 目录下的文件 silicon.win
+
+
+测试文件（部分）如下
+
+```
+num_bands = 12
+num_wann = 8
+use_ws_distance = true
+search_shells=12
+
+boltzwann = true
+boltz_calc_also_dos = true
+boltz_dos_energy_step = 0.1
+smr_type = gauss
+boltz_dos_adpt_smr = false
+boltz_dos_smr_fixed_en_width = 0.03
+kmesh = 20
+boltz_mu_min = 5.
+boltz_mu_max = 5.
+boltz_mu_step = 0.01
+boltz_temp_min = 300.
+boltz_temp_max = 300.
+boltz_temp_step = 50
+boltz_relax_time = 10.
+
+dis_win_max = 17.0d0
+dis_froz_max = 6.4d0
+dis_num_iter = 120
+dis_mix_ratio = 1.d0
+dis_conv_tol = 1.0e-13
+
+num_iter = 300
+num_print_cycles = 10
+
+Begin Atoms_Frac
+Si -0.25 0.75 -0.25
+Si 0.00 0.00 0.00
+End Atoms_Frac
+
+Begin Projections
+Si : sp3
+End Projections
+
+begin kpoint_path
+L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
+G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
+X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
+K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
+end kpoint_path
+
+
+Begin Unit_Cell_Cart
+-2.6988 0.0000 2.6988
+ 0.0000 2.6988 2.6988
+-2.6988 2.6988 0.0000
+End Unit_Cell_Cart
+
+
+mp_grid = 4 4 4
+
+
+begin kpoints
+0.0000 0.0000 0.0000
+0.0000 0.2500 0.0000
+0.0000 0.5000 0.0000
+0.0000 0.7500 0.0000
+0.2500 0.0000 0.0000
+0.2500 0.2500 0.0000
+0.2500 0.5000 0.0000
+0.2500 0.7500 0.0000
+0.5000 0.0000 0.0000
+0.5000 0.2500 0.0000
+0.5000 0.5000 0.0000
+0.5000 0.7500 0.0000
+0.7500 0.0000 0.0000
+0.7500 0.2500 0.0000
+0.7500 0.5000 0.0000
+0.7500 0.7500 0.0000
+0.0000 0.0000 0.2500
+0.0000 0.2500 0.2500
+0.0000 0.5000 0.2500
+0.0000 0.7500 0.2500
+0.2500 0.0000 0.2500
+0.2500 0.2500 0.2500
+0.2500 0.5000 0.2500
+0.2500 0.7500 0.2500
+0.5000 0.0000 0.2500
+0.5000 0.2500 0.2500
+0.5000 0.5000 0.2500
+0.5000 0.7500 0.2500
+0.7500 0.0000 0.2500
+0.7500 0.2500 0.2500
+0.7500 0.5000 0.2500
+0.7500 0.7500 0.2500
+0.0000 0.0000 0.5000
+0.0000 0.2500 0.5000
+0.0000 0.5000 0.5000
+0.0000 0.7500 0.5000
+0.2500 0.0000 0.5000
+0.2500 0.2500 0.5000
+0.2500 0.5000 0.5000
+0.2500 0.7500 0.5000
+0.5000 0.0000 0.5000
+0.5000 0.2500 0.5000
+0.5000 0.5000 0.5000
+0.5000 0.7500 0.5000
+0.7500 0.0000 0.5000
+0.7500 0.2500 0.5000
+0.7500 0.5000 0.5000
+0.7500 0.7500 0.5000
+0.0000 0.0000 0.7500
+0.0000 0.2500 0.7500
+0.0000 0.5000 0.7500
+0.0000 0.7500 0.7500
+0.2500 0.0000 0.7500
+0.2500 0.2500 0.7500
+0.2500 0.5000 0.7500
+0.2500 0.7500 0.7500
+0.5000 0.0000 0.7500
+0.5000 0.2500 0.7500
+0.5000 0.5000 0.7500
+0.5000 0.7500 0.7500
+0.7500 0.0000 0.7500
+0.7500 0.2500 0.7500
+0.7500 0.5000 0.7500
+0.7500 0.7500 0.7500
+End Kpoints
+
+```
+
+### 4.2.获得对比数据
+
+arm 运行结果(部分)
+
+```bash
+# Written by the BoltzWann module of the Wannier90 code.
+# [Electrical conductivity in SI units, i.e. in 1/Ohm/m]
+# Mu(eV) Temp(K) ElCond_xx ElCond_xy ElCond_yy ElCond_xz ElCond_yz ElCond_zz
+ 5.000000000 300.0000000 6504318.581 -207173.9444 6669730.424 200281.2121 209188.4582 6478066.903
+
+```
+
+
+x86运行结果
+
+```bash
+# Written by the BoltzWann module of the Wannier90 code.
+# [Electrical conductivity in SI units, i.e. in 1/Ohm/m]
+# Mu(eV) Temp(K) ElCond_xx ElCond_xy ElCond_yy ElCond_xz ElCond_yz ElCond_zz
+ 5.000000000 300.0000000 6504319.606 -207173.9934 6669730.426 200280.1797 209188.5069 6478067.945
+```
+
+
+
+使用以上数据进行误差计算
+
+```python
+
+x86 = [5.000000000,300.0000000 , 6504319.606,-207173.9934 ,6669730.426 ,200280.1797, 209188.5069, 6478067.945 ]
+arm = [5.000000000 ,300.0000000 ,6504318.581,-207173.9444,6669730.424 ,200281.2121, 209188.4582, 6478066.903]
+
+for i in range(len(arm)):
+ print(abs((x86[i]-arm[i]) / x86[i]) * 100, '%')
+```
+
+### 4.3.误差运算结果
+
+```bash
+0.0 %
+0.0 %
+1.575875820271318e-05 %
+2.3651617268612574e-05 %
+2.998622433118328e-08 %
+0.000515477867826386 %
+2.3280437694984702e-05 %
+1.608504278145663e-05 %
+```
+
+### 4.4.测试总结
+
+所有运算结果偏差在1%以内，偏差较小。
diff --git "a/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md" "b/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md"
new file mode 100644
index 0000000000000000000000000000000000000000..3b41af7e2e0c4569b51df224e06a3dfc0caf793c
--- /dev/null
+++ "b/doc/wannier90/\343\200\212\345\237\272\344\272\216openEuler\347\232\204wannier90\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md"
@@ -0,0 +1,345 @@
+# 《基于openEuler的QMCPACK软件移植指南》
+
+## 1.介绍
+
+- wannier90 Wannier90是一个构建局域轨道基组的有力工具，一般用来计算紧束缚模型中的占位能和跳跃积分，再结合杂化泛函或GW方法，插值得到更为准确的能带结构，或者计算极化、输运、拓扑不变量等物理性质
+
+- 官网地址：
+
+- GITHUB托管地址：
+
+- 特性：
+
+ - Marzari和Vanderbilt的方法(MV)
+ - 最大局域化瓦尼尔函数计算
+ - 使用Souza，Marzari，Vanderbilt的方法(SMV)
+ - FLAPW的电子结构代码结合使用
+ - 还有很多。。。
+
+## 2.环境要求
+
+- 操作系统：OpenEuler arm/x86 (本文档以 arm 架构为例)
+
+## 3.配置编译环境
+
+配置环境指导，手动进行配置依赖环境。
+
+### 3.1.环境总览
+
+- 编译器： gcc for openeuler
+
+- MPI：openmpi
+
+- 其他类库：`BLAS``Python3`, `lapack`
+
+ 具体版本和下载地址如下
+
+| 名称 | 版本 | 软件下载地址 |
+| -------- | ------ | ---------------------------------------------------------------------------------------------- |
+| hmpi | 1.2.0 | |
+| kgcc | 10.3.1 | |
+| BLAS | 3.10.1 | |
+| Python3 | 3.7.10 | |
+| lapack | 3.10.1 | |
+
+### 3.2.创建文件夹
+
+```bash
+mkdir -p $HOME/build
+mkdir -p $HOME/install
+mkdir -p $HOME/tmp
+```
+
+### 3.3.安装预设
+
+设置环境变量，方便修改自定义安装目录
+
+- 编译目录为 $HOME/build , 根据实际情况进行修改
+- 软件安装目录为 $HOME/install , 根据实际情况进行修改
+- 下载目录为 $HOME/tmp , 根据实际情况进行修改
+
+```bash
+#为了方便自定义软件安装目录
+#环境变量DEP_INSTALL_DIR将在后文中作为软件安装目录的根目录
+export DEP_INSTALL_DIR=$HOME/install
+#环境变量DEP_BUILD_DIR将在后文中作为编译的根目录
+export DEP_BUILD_DIR=$HOME/build
+#环境变量DEP_DOWNLOAD_DIR将在后文中作为下载文件的保存目录
+export DEP_DOWNLOAD_DIR=$HOME/tmp
+
+#注： 以上变量只在一次会话中有效。如果中途断开ssh会话，则在后续的安装过程中不会生效，需要重新运行
+```
+
+### 3.4.安装环境依赖和kgcc编译器
+
+```bash
+#环境依赖
+yum -y install wget tar libatomic
+
+#安装kgcc编译器
+wget -P $DEP_DOWNLOAD_DIR https://mirrors.huaweicloud.com/kunpeng/archive/compiler/kunpeng_gcc/gcc-10.3.1-2021.09-aarch64-linux.tar.gz
+tar -xf $DEP_DOWNLOAD_DIR/gcc-10.3.1-2021.09-aarch64-linux.tar.gz -C $DEP_INSTALL_DIR
+
+
+
+#设置环境变量
+echo "export PATH=$DEP_INSTALL_DIR/gcc-9.3.0/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+export CC=`which clang`
+export CXX=`which clang++`
+```
+
+## 3.5.下载并编译hmpi
+
+```bash
+yum -y install libstdc++ libstdc++-devel
+yum -y install unzip make autoconf automake git libtool
+#下载解压源码文件
+wget https://github.com/kunpengcompute/hucx/archive/refs/tags/v1.2.0-huawei.zip -O $DEP_DOWNLOAD_DIR/hucx-1.2.0-huawei.zip
+wget https://github.com/kunpengcompute/xucg/archive/refs/tags/v1.2.0-huawei.zip -O $DEP_DOWNLOAD_DIR/xucg-1.2.0-huawei.zip
+wget https://github.com/kunpengcompute/hmpi/archive/refs/tags/v1.2.0-huawei.zip -O $DEP_DOWNLOAD_DIR/hmpi-1.2.0-huawei.zip
+
+cd $DEP_BUILD_DIR
+unzip -q $DEP_DOWNLOAD_DIR/hucx-1.2.0-huawei.zip
+unzip -q $DEP_DOWNLOAD_DIR/xucg-1.2.0-huawei.zip
+unzip -q $DEP_DOWNLOAD_DIR/hmpi-1.2.0-huawei.zip
+cp -rf xucg-1.2.0-huawei/* hucx-1.2.0-huawei/src/ucg/
+
+#编译hucx
+cd $DEP_BUILD_DIR/hucx-1.2.0-huawei
+./autogen.sh
+./contrib/configure-opt --prefix=$DEP_INSTALL_DIR/hmpi/hucx CFLAGS="-DHAVE___CLEAR_CACHE=1" --disable-numa --without-java
+for file in `find . -name Makefile`;do sed -i "s/-Werror//g" $file;done
+for file in `find . -name Makefile`;do sed -i "s/-implicit-function-declaration//g" $file;done
+make -j
+make install
+
+yum -y install flex
+#编译hmpi
+cd $DEP_BUILD_DIR/hmpi-1.2.0-huawei
+./autogen.pl
+./configure --prefix=$DEP_INSTALL_DIR/hmpi --with-platform=contrib/platform/mellanox/optimized --enable-mpi1-compatibility --with-ucx=$DEP_INSTALL_DIR/hmpi/hucx
+make -j
+make install
+
+echo "export PATH=$DEP_INSTALL_DIR/hmpi/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort
+```
+
+## 3.6.下载并编译`BLAS`, `lapack`, `python3`
+
+```bash
+
+
+# 下载并编译BLAS
+wget -u http://www.netlib.org/blas/blas-3.10.0.tgz $DEP_DOWNLOAD_DIR/blas-3.10.0.tgz
+cd $DEP_DOWNLOAD_DIR
+tar -xzvf $DEP_DOWNLOAD_DIR/blas-3.10.0.tgz
+cd BLAS-3.10.0
+gfortran -c -O3 ./*.f
+ar rv libblas.a ./*.o
+cp libblas.a /usr/local/lib
+
+# 下载并编译Python3
+yum -y install zlib-devel bzip2-devel openssl-devel ncurses-devel sqlite-devel readline-devel tk-devel gcc make libffi-devel
+wget https://repo.huaweicloud.com/python/3.7.10/Python-3.7.10.tgz -O $DEP_DOWNLOAD_DIR/Python-3.7.10.tgz
+tar -zxvf $DEP_DOWNLOAD_DIR/Python-3.7.10.tgz -C $DEP_BUILD_DIR
+cd $DEP_BUILD_DIR/Python-3.7.10
+./configure --prefix=$DEP_INSTALL_DIR/python3
+make -j
+make install
+echo "export PATH=$DEP_INSTALL_DIR/python3/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/python3/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc
+
+# 下载并编译lapack
+wget -u https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v3.10.1.tar.gz -O $DEP_DOWNLOAD_DIR/lapack=3.10.1.tar.gz
+cd $DEP_DOWNLOAD_DIR
+tar -xvf $DEP_DOWNLOAD_DIR/lapack-3.10.1.tar.gz
+cd lapack-3.10.1
+cp make.inc.example make.inc
+make -j
+cd LAPACKE
+make -j
+cd ..
+cp *.a /usr/local/lib
+
+```
+
+## 4.编译wannier90
+
+### 4.1.下载并编译wannier90
+
+获取QMCPACK软件源码并解压文件
+
+```bash
+
+# 下载源码文件
+cd $DEP_DOWNLOAD_DIR
+git clone https://github.com/wannier-developers/wannier90.git
+# 解压源码文件
+cd $DEP_BUILD_DIR/wannier90
+#编译源码
+cp config/make.inc.gfortran ./make.inc
+sed -i '4c F90 = gfortran' make.inc
+sed -i '8c MPIF90 = mpif90' make.inc
+sed -i '7c COMMS= mpi' make.inc
+sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+
+make
+make install
+```
+
+### 4.2. 运行测试文件
+
+运行wannier90项目测试文件
+
+```bash
+export OMPI_ALLOW_RUN_AS_ROOT=1;
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1;
+make tests
+make test-serial
+make test-parallel
+```
+
+## 附A：使用hpcrunner进行一键安装wannier90
+
+推荐使用hpcrunner进行安装wannier90
+
+### 1.克隆仓库
+
+```bash
+git clone https://gitee.com/openeuler/hpcrunner.git
+```
+
+## 2.初始化hpcrunner 和 安装必要软件包
+
+初始化项目助手
+
+```bash
+cd hpcrunner
+source init.sh
+```
+
+安装必要软件包
+
+**arm / x86 需要的软件包不同，根据实际环境进行选择**
+
+```bash
+# arm
+yum install -y environment-odules git wget unzip make flex tar
+# x86
+yum install -y environment-modules git wget unzip make flex tar
+yum install -y gcc gcc-c++ gcc-gfortran glibc-devel libgfortran
+yum install -y tcsh tcl lsof tk bc
+```
+
+### 3.选择平台对应配置文件
+
+- arm平台的配置文件为 `templates/wannier90/3.1.0/data.wannier90.arm.cpu.config`
+
+ ```bash
+ ./jarvis -use templates/wannier90/3.1.0/data.wannier90.arm.cpu.config
+ ```
+
+- x86 平台的配置文件为 `templates/wannier90/3.1.0/data.wannier90.amd.cpu.config`
+
+ ```bash
+ ./jarvis -use templates/wannier90/3.1.0/data.wannier90.amd.cpu.config
+ ```
+
+### 4.下载QMCPACK源码
+
+```bash
+./jarvis -d
+```
+
+### 5.一键配置依赖环境
+
+```bash
+./jarvis -dp
+```
+
+### 6.一键进行编译
+
+```bash
+./jarvis -b
+```
+
+### 7.一键进行运行测试
+
+```bash
+./jarvis -r
+```
+
+## 附B：使用singularity运行容器
+
+### 使用教程
+
+### 下载容器镜像
+
+通过链接下载：
+
+[百度云盘](https://pan.baidu.com/s/1UjHiv6DN_oOVXcuohP5Uqg?pwd=vxit)
+
+或者扫码下载：
+
+
+
+#### 1.安装singularity
+
+安装singularity，
+
+具体步骤如下
+
+```bash
+mkdir -p ~/install
+mkdir -p ~/build
+
+#安装编译所需依赖
+yum -y install libatomic libstdc++ libstdc++-devel libseccomp-devel glib2-devel gcc squashfs-tools tar
+
+#安装bisheng编译器
+cd ~/build
+wget https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/bisheng-compiler-2.1.0-aarch64-linux.tar.gz
+tar -C ~/install -xf bisheng-compiler-2.1.0-aarch64-linux.tar.gz
+echo "export PATH=$HOME/install/bisheng-compiler-2.1.0-aarch64-linux/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+export CC=`which clang`
+export CXX=`which clang++`
+
+#安装go编译器
+cd ~/build
+wget https://go.dev/dl/go1.19.linux-arm64.tar.gz
+tar -C ~/install -xf go1.19.linux-arm64.tar.gz
+echo "export PATH=$HOME/install/go/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+
+#安装singularity
+cd ~/build
+wget https://github.com/sylabs/singularity/releases/download/v3.10.2/singularity-ce-3.10.2.tar.gz
+tar -xf singularity-ce-3.10.2.tar.gz
+cd singularity-ce-3.10.2
+./mconfig --prefix=$HOME/install/singularity
+make -C ./builddir
+make -C ./builddir install
+echo "export PATH=$HOME/install/singularity/bin:$PATH" >> ~/.bashrc && source ~/.bashrc
+```
+
+#### 2.构建镜像
+
+```shell
+# x86
+singularity build ./name-of-image.sif openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def
+# arm
+singularity build ./name-of-image.sif openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def
+# 转换为沙盒
+singularity build --sandbox image-sandbox name-of-image.sif
+```
+
+#### 3.在沙盒中运行
+
+```shell
+#进入沙盒
+singularity shell -w image-sandbox
+#在沙盒中运行内置的测试案例
+cd /hpcrunner
+./jarvis -r
+```
diff --git a/templates/wannier90/3.1.0/data.wannier90.amd.cpu.config b/templates/wannier90/3.1.0/data.wannier90.amd.cpu.config
new file mode 100644
index 0000000000000000000000000000000000000000..660464d652bbe660a9ea9e74aa8263ab71647eb2
--- /dev/null
+++ b/templates/wannier90/3.1.0/data.wannier90.amd.cpu.config
@@ -0,0 +1,49 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+git clone https://github.com/wannier-developers/wannier90.git tmp/wannier90
+./jarvis -install gcc/10.3.0 com
+module use ./software/modulefiles
+module load gcc10/10.3.0
+./jarvis -install blas/3.10.0 gcc
+sed -i '10,12d ' package/lapack/3.8.0/install.sh
+sed -i '$a mkdir build && cd build && cmake .. -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=ON && make && make install && export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib64 ' package/lapack/3.8.0/install.sh
+./jarvis -install lapack/3.8.0 gcc
+./jarvis -install openmpi/4.1.2 gcc
+module load openmpi4/4.1.2
+
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load gcc10/10.3.0
+module load openmpi4
+
+
+[APP]
+app_name = wannier90
+build_dir = ${JARVIS_TMP}/wannier90
+binary_dir = ${JARVIS_LIBS}/gcc10/wannier90
+case_dir = ${JARVIS_LIBS}/gcc10/wannier90
+
+[BUILD]
+
+cp config/make.inc.gfort make.inc
+sed -i '8c MPIF90 = mpif90' make.inc
+sed -i '7c COMMS= mpi' make.inc
+sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+sed -i '16c FCOPTS += -fallow-argument-mismatch' make.inc
+make
+make install
+cp -r ${JARVIS_TMP}/wannier90 ${JARVIS_LIBS}/gcc10/
+[RUN]
+run = export OMPI_ALLOW_RUN_AS_ROOT=1 && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && make tests
+binary =
+nodes = 1
diff --git a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config
new file mode 100644
index 0000000000000000000000000000000000000000..2ead1cc535ed747fa53115a565aa02c6290fc325
--- /dev/null
+++ b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config
@@ -0,0 +1,62 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+git clone https://github.com/wannier-developers/wannier90.git tmp/wannier90
+./jarvis -install bisheng/2.1.0 com
+module use ./software/modulefiles
+module load bisheng2/2.1.0
+export CC=`which clang`
+export CXX=`which clang++`
+export FC=`which flang`
+#./jarvis -install blas/3.10.0/clang bisheng
+./jarvis -install openblas/0.3.18 bisheng
+module load openblas/0.3.18
+sed -i '$a mkdir build && cd build && cmake .. -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=ON && make && cp lib/* /usr/local/lib' package/lapack/3.8.0/bisheng/install.sh
+./jarvis -install lapack/3.8.0/bisheng bisheng
+module load blas-clang
+module load lapack-bisheng
+./jarvis -install hmpi/1.2.0 bisheng
+module load hmpi1
+
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng2/2.1.0
+#module load blas-clang
+
+module load lapack-bisheng
+module load hmpi1
+export CC=`which clang`
+export CXX=`which clang++`
+export FC=`which flang`
+
+[APP]
+app_name = wannier90
+build_dir = ${JARVIS_TMP}/wannier90
+binary_dir = ${JARVIS_LIBS}/bisheng2/wannier90
+case_dir = ${JARVIS_LIBS}/bisheng2/wannier90
+
+[BUILD]
+
+cp config/make.inc.gfort make.inc
+sed -i '4c F90 = flang' make.inc
+sed -i '8c MPIF90 = mpif90' make.inc
+sed -i '7c COMMS= mpi' make.inc
+sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -ffree-form -Wall -Wno-uninitialized -Wno-unused -O1 -g' make.inc
+sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -ffree-form -Wall -Wno-uninitialized -Wno-unused -O1 -g' make.inc
+#sed -i '16c FCOPTS += -fallow-argument-mismatch' make.inc
+make
+make install
+cp -r ${JARVIS_TMP}/wannier90 ${JARVIS_LIBS}/bisheng2/
+[RUN]
+run = export OMPI_ALLOW_RUN_AS_ROOT=1 && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && make test-serial && make test-parallel
+binary =
+nodes = 1
diff --git a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config
new file mode 100644
index 0000000000000000000000000000000000000000..5b4b90eec5eaf4f0908f2db500b46658b40ec8ab
--- /dev/null
+++ b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config
@@ -0,0 +1,51 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+git clone https://github.com/wannier-developers/wannier90.git tmp/wannier90
+./jarvis -install kgcc/10.3.1 com
+module use ./software/modulefiles
+module load kgcc10
+./jarvis -install blas/3.10.0 gcc
+sed -i '10,12d ' package/lapack/3.8.0/install.sh
+sed -i '$a mkdir build && cd build && cmake .. -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=ON && make && make install && export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib64' package/lapack/3.8.0/install.sh
+./jarvis -install lapack/3.8.0 gcc
+./jarvis -install hmpi/1.2.0 gcc
+module load hmpi1
+
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load kgcc10
+module load hmpi1
+
+
+[APP]
+app_name = wannier90
+build_dir = ${JARVIS_TMP}/wannier90
+binary_dir = ${JARVIS_LIBS}/kgcc10/wannier90
+case_dir = ${JARVIS_LIBS}/kgcc10/wannier90
+
+[BUILD]
+
+cp config/make.inc.gfort make.inc
+sed -i '4c F90 = gfortran' make.inc
+sed -i '8c MPIF90 = mpif90' make.inc
+sed -i '7c COMMS= mpi' make.inc
+sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc
+#sed -i '16c FCOPTS += -fallow-argument-mismatch' make.inc
+make
+make install
+cp -r ${JARVIS_TMP}/wannier90 ${JARVIS_LIBS}/kgcc10/
+[RUN]
+run = export OMPI_ALLOW_RUN_AS_ROOT=1 && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && make tests
+binary =
+nodes = 1
diff --git a/test/test-wannier90.sh b/test/test-wannier90.sh
new file mode 100644
index 0000000000000000000000000000000000000000..fada8f3404d149b0ac4176683ac1446b11582ef4
--- /dev/null
+++ b/test/test-wannier90.sh
@@ -0,0 +1,14 @@
+#!/bin/bash
+cd ..
+# release wannier90 src code
+rm -rf tmp/wannier90
+# copy templates
+cp -rf templates/wannier90/3.1.0/data.wannier90.amd.cpu.config ./
+# switch to config
+./jarvis -use data.wannier90.amd.cpu.config
+# install dependency
+./jarvis -dp
+# build
+./jarvis -b
+# run
+./jarvis -r
\ No newline at end of file