Siesta1创建新环境conda create -n siesta2进入环境添加conda-forge通道conda config --add channels conda-forge3安装依赖sudo apt update sudo apt install libarchive134搜索siestaconda search siesta应该显示类似这样的结果siesta 5.2.0 nompi_h620c93e_1000 conda-forgesiesta 5.2.0 nompi_h620c93e_1001 conda-forgesiesta 5.2.1 mpi_mpich_hfd97f2a_0 conda-forgesiesta 5.2.1 mpi_openmpi_h190651b_0 conda-forgesiesta 5.2.1 nompi_h8c0043e_1000 conda-forgesiesta 5.2.2 mpi_mpich_ha593a05_0 conda-forge5选择一个版本安装conda install siesta5.2.2mpi_openmpi_h9970ea6_0 -c conda-forge6验证which siesta grid2cube7,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 output8,添加赝势库nano ~/.bashrcexport PATH$PATH:/opt/siesta-5.0.2/binexport 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-forgesiesta-5.0.2.ymlname: siesta-5.0.2 channels: - conda-forge - https://repo.anaconda.com/pkgs/main - https://repo.anaconda.com/pkgs/r dependencies: - _libgcc_mutex0.1conda_forge - _openmp_mutex4.52_gnu - ase3.26.0pyhd8ed1ab_0 - blinker1.9.0pyhff2d567_0 - blosc1.21.6he440d0b_1 - brotli1.2.0hed03a55_1 - brotli-bin1.2.0hb03c661_1 - bzip21.0.8h4bc722e_7 - c-ares1.34.4hb9d3cd8_0 - ca-certificates2025.11.12hbd8a1cb_0 - click8.3.1pyh707e725_0 - contourpy1.3.3py313h7037e92_3 - cycler0.12.1pyhd8ed1ab_1 - elpa2021.11.002mpi_openmpi_ha0c50f8_1 - flask3.1.2pyhd8ed1ab_0 - fonttools4.60.1py313h3dea7bd_0 - freetype2.14.1ha770c72_0 - hdf44.2.15h2a13503_7 - hdf51.14.3mpi_openmpi_hf5a2fd3_4 - icu75.1he02047a_0 - importlib-metadata8.7.0pyhe01879c_1 - itsdangerous2.2.0pyhd8ed1ab_1 - jinja23.1.6pyhd8ed1ab_0 - keyutils1.6.1h166bdaf_0 - kiwisolver1.4.9py313hc8edb43_2 - krb51.21.3h659f571_0 - lcms22.17h717163a_0 - ld_impl_linux-642.45default_hbd61a6d_104 - lerc4.0.0h0aef613_1 - libaec1.1.3h59595ed_0 - libblas3.9.031_h59b9bed_openblas - libbrotlicommon1.2.0hb03c661_1 - libbrotlidec1.2.0hb03c661_1 - libbrotlienc1.2.0hb03c661_1 - libcblas3.9.031_he106b2a_openblas - libcurl8.12.1h332b0f4_0 - libdeflate1.23h86f0d12_0 - libedit3.1.20250104pl5321h7949ede_0 - libev4.33hd590300_2 - libexpat2.7.3hecca717_0 - libffi3.5.2h9ec8514_0 - libfreetype2.14.1ha770c72_0 - libfreetype62.14.1h73754d4_0 - libgcc14.2.0h767d61c_2 - libgcc-ng14.2.0h69a702a_2 - libgfortran14.2.0h69a702a_2 - libgfortran-ng14.2.0h69a702a_2 - libgfortran514.2.0hf1ad2bd_2 - libgomp14.2.0h767d61c_2 - libiconv1.18h4ce23a2_1 - libjpeg-turbo3.0.0hd590300_1 - liblapack3.9.031_h7ac8fdf_openblas - liblzma5.6.4hb9d3cd8_0 - libmpdec4.0.0hb9d3cd8_0 - libnetcdf4.9.2mpi_openmpi_h958ee74_13 - libnghttp21.64.0h161d5f1_0 - libopenblas0.3.29pthreads_h94d23a6_0 - libpnetcdf1.12.3mpi_openmpi_hbcf1124_1 - libpng1.6.51h421ea60_0 - libsqlite3.51.0hee844dc_0 - libssh21.11.1hf672d98_0 - libstdcxx14.2.0h8f9b012_2 - libstdcxx-ng14.2.0h4852527_2 - libtiff4.7.0hd9ff511_3 - libuuid2.41.2he9a06e4_0 - libwebp-base1.6.0hd42ef1d_0 - libxc7.0.0cpu_h5ef0af7_2 - libxc-c7.0.0cpu_h20a523f_2 - libxcb1.17.0h8a09558_0 - libxml22.13.6h8d12d68_0 - libzip1.11.2h6991a6a_0 - libzlib1.3.1hb9d3cd8_2 - lua5.4.6h2973eb6_1 - lz4-c1.10.0h5888daf_1 - markupsafe3.0.3py313h3dea7bd_0 - matplotlib-base3.10.8py313h683a580_0 - mpi1.0openmpi - munkres1.1.4pyhd8ed1ab_1 - ncurses6.5h2d0b736_3 - netcdf-fortran4.6.1mpi_openmpi_hc1a8302_3 - numpy2.3.5py313hf6604e3_0 - openjpeg2.5.3h55fea9a_1 - openmpi4.1.6hc5af2df_101 - openssl3.6.0h26f9b46_0 - packaging25.0pyh29332c3_1 - pillow11.1.0py313h8db990d_0 - pip25.3pyh145f28c_0 - pthread-stubs0.4hb9d3cd8_1002 - pyparsing3.2.5pyhcf101f3_0 - python3.13.2hf636f53_101_cp313 - python-dateutil2.9.0.post0pyhe01879c_2 - python_abi3.138_cp313 - qhull2020.2h434a139_5 - readline8.2h8c095d6_2 - scalapack2.2.0h67de57e_1 - scipy1.16.0py313h86fcf2b_0 - siesta5.0.2mpi_openmpi_h5ea4c2f_0 - six1.17.0pyhe01879c_1 - snappy1.2.1h8bd8927_1 - tk8.6.13noxft_ha0e22de_103 - tzdata2025bh78e105d_0 - werkzeug3.1.3pyhd8ed1ab_1 - xorg-libxau1.0.12hb03c661_1 - xorg-libxdmcp1.1.5hb03c661_1 - zipp3.23.0pyhd8ed1ab_0 - zlib1.3.1hb9d3cd8_2 - zstd1.5.7hb8e6e7a_1 prefix: /opt/anaconda3/envs/siesta-5.0.2
Anaconda安装Siesta
发布时间：2026/6/10 4:53:23
Siesta1创建新环境conda create -n siesta2进入环境添加conda-forge通道conda config --add channels conda-forge3安装依赖sudo apt update sudo apt install libarchive134搜索siestaconda search siesta应该显示类似这样的结果siesta 5.2.0 nompi_h620c93e_1000 conda-forgesiesta 5.2.0 nompi_h620c93e_1001 conda-forgesiesta 5.2.1 mpi_mpich_hfd97f2a_0 conda-forgesiesta 5.2.1 mpi_openmpi_h190651b_0 conda-forgesiesta 5.2.1 nompi_h8c0043e_1000 conda-forgesiesta 5.2.2 mpi_mpich_ha593a05_0 conda-forge5选择一个版本安装conda install siesta5.2.2mpi_openmpi_h9970ea6_0 -c conda-forge6验证which siesta grid2cube7,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 output8,添加赝势库nano ~/.bashrcexport PATH$PATH:/opt/siesta-5.0.2/binexport 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-forgesiesta-5.0.2.ymlname: siesta-5.0.2 channels: - conda-forge - https://repo.anaconda.com/pkgs/main - https://repo.anaconda.com/pkgs/r dependencies: - _libgcc_mutex0.1conda_forge - _openmp_mutex4.52_gnu - ase3.26.0pyhd8ed1ab_0 - blinker1.9.0pyhff2d567_0 - blosc1.21.6he440d0b_1 - brotli1.2.0hed03a55_1 - brotli-bin1.2.0hb03c661_1 - bzip21.0.8h4bc722e_7 - c-ares1.34.4hb9d3cd8_0 - ca-certificates2025.11.12hbd8a1cb_0 - click8.3.1pyh707e725_0 - contourpy1.3.3py313h7037e92_3 - cycler0.12.1pyhd8ed1ab_1 - elpa2021.11.002mpi_openmpi_ha0c50f8_1 - flask3.1.2pyhd8ed1ab_0 - fonttools4.60.1py313h3dea7bd_0 - freetype2.14.1ha770c72_0 - hdf44.2.15h2a13503_7 - hdf51.14.3mpi_openmpi_hf5a2fd3_4 - icu75.1he02047a_0 - importlib-metadata8.7.0pyhe01879c_1 - itsdangerous2.2.0pyhd8ed1ab_1 - jinja23.1.6pyhd8ed1ab_0 - keyutils1.6.1h166bdaf_0 - kiwisolver1.4.9py313hc8edb43_2 - krb51.21.3h659f571_0 - lcms22.17h717163a_0 - ld_impl_linux-642.45default_hbd61a6d_104 - lerc4.0.0h0aef613_1 - libaec1.1.3h59595ed_0 - libblas3.9.031_h59b9bed_openblas - libbrotlicommon1.2.0hb03c661_1 - libbrotlidec1.2.0hb03c661_1 - libbrotlienc1.2.0hb03c661_1 - libcblas3.9.031_he106b2a_openblas - libcurl8.12.1h332b0f4_0 - libdeflate1.23h86f0d12_0 - libedit3.1.20250104pl5321h7949ede_0 - libev4.33hd590300_2 - libexpat2.7.3hecca717_0 - libffi3.5.2h9ec8514_0 - libfreetype2.14.1ha770c72_0 - libfreetype62.14.1h73754d4_0 - libgcc14.2.0h767d61c_2 - libgcc-ng14.2.0h69a702a_2 - libgfortran14.2.0h69a702a_2 - libgfortran-ng14.2.0h69a702a_2 - libgfortran514.2.0hf1ad2bd_2 - libgomp14.2.0h767d61c_2 - libiconv1.18h4ce23a2_1 - libjpeg-turbo3.0.0hd590300_1 - liblapack3.9.031_h7ac8fdf_openblas - liblzma5.6.4hb9d3cd8_0 - libmpdec4.0.0hb9d3cd8_0 - libnetcdf4.9.2mpi_openmpi_h958ee74_13 - libnghttp21.64.0h161d5f1_0 - libopenblas0.3.29pthreads_h94d23a6_0 - libpnetcdf1.12.3mpi_openmpi_hbcf1124_1 - libpng1.6.51h421ea60_0 - libsqlite3.51.0hee844dc_0 - libssh21.11.1hf672d98_0 - libstdcxx14.2.0h8f9b012_2 - libstdcxx-ng14.2.0h4852527_2 - libtiff4.7.0hd9ff511_3 - libuuid2.41.2he9a06e4_0 - libwebp-base1.6.0hd42ef1d_0 - libxc7.0.0cpu_h5ef0af7_2 - libxc-c7.0.0cpu_h20a523f_2 - libxcb1.17.0h8a09558_0 - libxml22.13.6h8d12d68_0 - libzip1.11.2h6991a6a_0 - libzlib1.3.1hb9d3cd8_2 - lua5.4.6h2973eb6_1 - lz4-c1.10.0h5888daf_1 - markupsafe3.0.3py313h3dea7bd_0 - matplotlib-base3.10.8py313h683a580_0 - mpi1.0openmpi - munkres1.1.4pyhd8ed1ab_1 - ncurses6.5h2d0b736_3 - netcdf-fortran4.6.1mpi_openmpi_hc1a8302_3 - numpy2.3.5py313hf6604e3_0 - openjpeg2.5.3h55fea9a_1 - openmpi4.1.6hc5af2df_101 - openssl3.6.0h26f9b46_0 - packaging25.0pyh29332c3_1 - pillow11.1.0py313h8db990d_0 - pip25.3pyh145f28c_0 - pthread-stubs0.4hb9d3cd8_1002 - pyparsing3.2.5pyhcf101f3_0 - python3.13.2hf636f53_101_cp313 - python-dateutil2.9.0.post0pyhe01879c_2 - python_abi3.138_cp313 - qhull2020.2h434a139_5 - readline8.2h8c095d6_2 - scalapack2.2.0h67de57e_1 - scipy1.16.0py313h86fcf2b_0 - siesta5.0.2mpi_openmpi_h5ea4c2f_0 - six1.17.0pyhe01879c_1 - snappy1.2.1h8bd8927_1 - tk8.6.13noxft_ha0e22de_103 - tzdata2025bh78e105d_0 - werkzeug3.1.3pyhd8ed1ab_1 - xorg-libxau1.0.12hb03c661_1 - xorg-libxdmcp1.1.5hb03c661_1 - zipp3.23.0pyhd8ed1ab_0 - zlib1.3.1hb9d3cd8_2 - zstd1.5.7hb8e6e7a_1 prefix: /opt/anaconda3/envs/siesta-5.0.2
