企业官网建设流程全解析

Siesta

1，创建新环境

conda create -n siesta

2，进入环境，添加conda-forge通道

conda config --add channels conda-forge

3，安装依赖

sudo apt update sudo apt install libarchive13

4，搜索siesta

conda search siesta

应该显示类似这样的结果

siesta 5.2.0 nompi_h620c93e_1000 conda-forge
siesta 5.2.0 nompi_h620c93e_1001 conda-forge
siesta 5.2.1 mpi_mpich_hfd97f2a_0 conda-forge
siesta 5.2.1 mpi_openmpi_h190651b_0 conda-forge
siesta 5.2.1 nompi_h8c0043e_1000 conda-forge
siesta 5.2.2 mpi_mpich_ha593a05_0 conda-forge

5，选择一个版本安装

conda install siesta=5.2.2=mpi_openmpi_h9970ea6_0 -c conda-forge

6，验证

which siesta grid2cube

7,使用
在新终端使用时，需要先激活conda的siesta环境

conda activate siesta

显示后，即可进行siesta计算

mpirun -np XX siesta < input > output

8,添加赝势库

nano ~/.bashrc

export PATH=$PATH:/opt/siesta-5.0.2/bin

export SIESTA_PS_PATH=/home/XXX/NC-PBE.psml/

.yml

我这里提供我配制好的 siesta-5.0.2 的配置文件，可以直接通过以下命令创建可运行的sietsa环境。(内含 sif2cell 程序)

conda env create -f siesta-5.0.2.yml

添加conda config源
conda config --add channels conda-forge

siesta-5.0.2.yml

name: siesta-5.0.2 channels: - conda-forge - https://repo.anaconda.com/pkgs/main - https://repo.anaconda.com/pkgs/r dependencies: - _libgcc_mutex=0.1=conda_forge - _openmp_mutex=4.5=2_gnu - ase=3.26.0=pyhd8ed1ab_0 - blinker=1.9.0=pyhff2d567_0 - blosc=1.21.6=he440d0b_1 - brotli=1.2.0=hed03a55_1 - brotli-bin=1.2.0=hb03c661_1 - bzip2=1.0.8=h4bc722e_7 - c-ares=1.34.4=hb9d3cd8_0 - ca-certificates=2025.11.12=hbd8a1cb_0 - click=8.3.1=pyh707e725_0 - contourpy=1.3.3=py313h7037e92_3 - cycler=0.12.1=pyhd8ed1ab_1 - elpa=2021.11.002=mpi_openmpi_ha0c50f8_1 - flask=3.1.2=pyhd8ed1ab_0 - fonttools=4.60.1=py313h3dea7bd_0 - freetype=2.14.1=ha770c72_0 - hdf4=4.2.15=h2a13503_7 - hdf5=1.14.3=mpi_openmpi_hf5a2fd3_4 - icu=75.1=he02047a_0 - importlib-metadata=8.7.0=pyhe01879c_1 - itsdangerous=2.2.0=pyhd8ed1ab_1 - jinja2=3.1.6=pyhd8ed1ab_0 - keyutils=1.6.1=h166bdaf_0 - kiwisolver=1.4.9=py313hc8edb43_2 - krb5=1.21.3=h659f571_0 - lcms2=2.17=h717163a_0 - ld_impl_linux-64=2.45=default_hbd61a6d_104 - lerc=4.0.0=h0aef613_1 - libaec=1.1.3=h59595ed_0 - libblas=3.9.0=31_h59b9bed_openblas - libbrotlicommon=1.2.0=hb03c661_1 - libbrotlidec=1.2.0=hb03c661_1 - libbrotlienc=1.2.0=hb03c661_1 - libcblas=3.9.0=31_he106b2a_openblas - libcurl=8.12.1=h332b0f4_0 - libdeflate=1.23=h86f0d12_0 - libedit=3.1.20250104=pl5321h7949ede_0 - libev=4.33=hd590300_2 - libexpat=2.7.3=hecca717_0 - libffi=3.5.2=h9ec8514_0 - libfreetype=2.14.1=ha770c72_0 - libfreetype6=2.14.1=h73754d4_0 - libgcc=14.2.0=h767d61c_2 - libgcc-ng=14.2.0=h69a702a_2 - libgfortran=14.2.0=h69a702a_2 - libgfortran-ng=14.2.0=h69a702a_2 - libgfortran5=14.2.0=hf1ad2bd_2 - libgomp=14.2.0=h767d61c_2 - libiconv=1.18=h4ce23a2_1 - libjpeg-turbo=3.0.0=hd590300_1 - liblapack=3.9.0=31_h7ac8fdf_openblas - liblzma=5.6.4=hb9d3cd8_0 - libmpdec=4.0.0=hb9d3cd8_0 - libnetcdf=4.9.2=mpi_openmpi_h958ee74_13 - libnghttp2=1.64.0=h161d5f1_0 - libopenblas=0.3.29=pthreads_h94d23a6_0 - libpnetcdf=1.12.3=mpi_openmpi_hbcf1124_1 - libpng=1.6.51=h421ea60_0 - libsqlite=3.51.0=hee844dc_0 - libssh2=1.11.1=hf672d98_0 - libstdcxx=14.2.0=h8f9b012_2 - libstdcxx-ng=14.2.0=h4852527_2 - libtiff=4.7.0=hd9ff511_3 - libuuid=2.41.2=he9a06e4_0 - libwebp-base=1.6.0=hd42ef1d_0 - libxc=7.0.0=cpu_h5ef0af7_2 - libxc-c=7.0.0=cpu_h20a523f_2 - libxcb=1.17.0=h8a09558_0 - libxml2=2.13.6=h8d12d68_0 - libzip=1.11.2=h6991a6a_0 - libzlib=1.3.1=hb9d3cd8_2 - lua=5.4.6=h2973eb6_1 - lz4-c=1.10.0=h5888daf_1 - markupsafe=3.0.3=py313h3dea7bd_0 - matplotlib-base=3.10.8=py313h683a580_0 - mpi=1.0=openmpi - munkres=1.1.4=pyhd8ed1ab_1 - ncurses=6.5=h2d0b736_3 - netcdf-fortran=4.6.1=mpi_openmpi_hc1a8302_3 - numpy=2.3.5=py313hf6604e3_0 - openjpeg=2.5.3=h55fea9a_1 - openmpi=4.1.6=hc5af2df_101 - openssl=3.6.0=h26f9b46_0 - packaging=25.0=pyh29332c3_1 - pillow=11.1.0=py313h8db990d_0 - pip=25.3=pyh145f28c_0 - pthread-stubs=0.4=hb9d3cd8_1002 - pyparsing=3.2.5=pyhcf101f3_0 - python=3.13.2=hf636f53_101_cp313 - python-dateutil=2.9.0.post0=pyhe01879c_2 - python_abi=3.13=8_cp313 - qhull=2020.2=h434a139_5 - readline=8.2=h8c095d6_2 - scalapack=2.2.0=h67de57e_1 - scipy=1.16.0=py313h86fcf2b_0 - siesta=5.0.2=mpi_openmpi_h5ea4c2f_0 - six=1.17.0=pyhe01879c_1 - snappy=1.2.1=h8bd8927_1 - tk=8.6.13=noxft_ha0e22de_103 - tzdata=2025b=h78e105d_0 - werkzeug=3.1.3=pyhd8ed1ab_1 - xorg-libxau=1.0.12=hb03c661_1 - xorg-libxdmcp=1.1.5=hb03c661_1 - zipp=3.23.0=pyhd8ed1ab_0 - zlib=1.3.1=hb9d3cd8_2 - zstd=1.5.7=hb8e6e7a_1 prefix: /opt/anaconda3/envs/siesta-5.0.2