{"id":549,"date":"2021-04-13T16:55:06","date_gmt":"2021-04-13T08:55:06","guid":{"rendered":"https:\/\/rayray.moe\/?p=549"},"modified":"2026-02-21T19:12:20","modified_gmt":"2026-02-21T11:12:20","slug":"aiida-%e7%9a%84%e9%85%8d%e7%bd%ae-conda%e8%99%9a%e6%8b%9f%e7%8e%af%e5%a2%83%e4%b8%8b%e7%9a%84%e6%9c%ac%e4%bd%93%e4%b8%8e%e4%ba%a4%e4%ba%92%e6%8f%92%e4%bb%b6%e5%ae%89%e8%a3%85","status":"publish","type":"post","link":"https:\/\/rayray.moe\/?p=549","title":{"rendered":"AiiDA \u7684\u914d\u7f6e – conda\u865a\u62df\u73af\u5883\u4e0b\u7684\u672c\u4f53\u4e0e\u4ea4\u4e92\u63d2\u4ef6\u5b89\u88c5"},"content":{"rendered":"

AiiDA \u4e0e Materials Cloud<\/h2>\n

\u7b80\u5355\u6765\u8bf4\uff0cAiiDA \u53ef\u4ee5\u7528\u4e8e\u8ba1\u7b97\u6d41\u7a0b\u7ba1\u7406\u4e0e\u91cd\u73b0\u548c\u6570\u636e\u7684\u5171\u4eab\u3002\u800c Materials Cloud \u662f\u4e00\u4e2a\u6570\u636e\u4e0e\u5de5\u5177\u7684\u5206\u4eab\u5e73\u53f0\u3002
\nAiiDA \u7684\u597d\u5904\u5728\u4e8e\u5927\u4e00\u7edf\u7684\u8ba1\u7b97\u6d41\u7a0b\uff0c\u53ef\u4ee5\u5728\u4e00\u4e2a Python \u73af\u5883\u4e2d\u89e3\u51b3\u5927\u91cf\u6570\u636e\u7ba1\u7406\u95ee\u9898\uff0c\u5728\u91cd\u590d\u6027\u8ba1\u7b97\u9700\u8981\u4e0d\u65ad\u4f7f\u7528\u811a\u672c\u7684\u573a\u666f\u4e2d\u53ef\u4ee5\u8d77\u5230\u5f88\u5927\u7684\u4f5c\u7528\u3002<\/p>\n

AiiDA<\/a><\/p>\n

Materials Cloud<\/a><\/p>\n

\u672c\u6587\u5199\u4e8e2021.04.13\uff0c\u4f7f\u7528\u7684\u7cfb\u7edf\u4e3a RHEL 8.3\uff0c\u5728\u7269\u7406\u673a\u548c\u865a\u62df\u673a\u4e2d\u5171\u590d\u73b0\u4e24\u6b21\u540e\u4f7f\u7528\u865a\u62df\u673a\u7248\u672c RHEL 8.3 \u8bb0\u5f55 + \u5f55\u5236\u3002<\/p>\n

\u5b89\u88c5 AiiDA<\/h2>\n

\u9996\u5148\u5c1d\u8bd5\u4e86\u5168\u5c40\u5b89\u88c5 postgresql \u548c rabbitmq\uff0c\u4f46\u662f\u9047\u5230\u4e86\u65e0\u6cd5\u8fd0\u884c py \u6587\u4ef6\u3001postgresql \u8fde\u63a5\u83ab\u540d\u6302\u6389\u7684\u95ee\u9898\uff0c\u6240\u4ee5\u5207\u6362\u6210\u4e86\u5b8c\u5168\u7684 conda \u865a\u62df\u73af\u5883\u5b89\u88c5\u3002
\n\u4e0d\u8fc7\u4e3a\u4e86\u4e07\u4e00\u4ee5\u540e\u8fd8\u8981\u5207\u6362\u56de\u8fd9\u6761\u8def\uff0c\u5c31\u4e0d\u5220\u9664\u8fd9\u90e8\u5206\u8bb0\u5f55\u4e86\u3002<\/p>\n

\u548c Anaconda \u7684 conda \u547d\u4ee4\u7c7b\u4f3c\uff0cAiiDA \u4e5f\u6709\u4e00\u4e2a\u7ba1\u7406\u547d\u4ee4 verdi\u3002verdi \u7684 setup \u90e8\u5206\u4f1a\u91c7\u7528 CLI \u4ea4\u4e92\u7684\u65b9\u5f0f\uff0c\u5982\u679c\u4e2d\u9014\u8f93\u5165\u9519\u4e86\u4e0d\u80fd\u56de\u5230\u4e0a\u4e00\u6b65\uff0c\u4f46\u662f\u53ef\u4ee5 Ctrl + C \u9000\u51fa\u91cd\u6765\u3002<\/p>\n

\u53e6\u5916\uff0c\u865a\u62df\u73af\u5883\u5c31\u8fd9\u4e00\u70b9\u597d\uff0c\u5b9e\u5728\u5d29\u4e86\u6551\u4e0d\u56de\u6765\u4e86\uff0cconda remove – n ${VENV_NAME} –all \u91cd\u65b0\u6765\u8fc7\u5c31\u597d\u4e86\uff0c\u4e0d\u6015\u7cfb\u7edf\u7206\u70b8\u3002<\/p>\n

\u5168\u5c40\u5b89\u88c5\uff08\u5e9f\u5f03\uff09<\/h3>\n

postgresql:<\/p>\n

\u5b89\u88c5:<\/p>\n

sudo dnf install postgresql-server\n<\/code><\/pre>\n
\u7cfb\u7edf\u4f1a\u81ea\u52a8\u5b89\u88c5\u5408\u9002\u7248\u672c\u3002<\/p>\n
\u914d\u7f6e\uff1a<\/p>\n
gedit \/var\/lib\/pgsql\/data\/pg_hba.conf \n<\/code><\/pre>\n
\u6539\u6210\u4e0b\u9762\u7684\u6837\u5b50\uff08::1\/0\u8fd9\u884c\u6bd4\u8f83\u91cd\u8981\uff09<\/p>\n
# "local" is for Unix domain socket connections only\nlocal   all             all                                     trust\nlocal   all             aiida                                     trust\nlocal   all             postgres                                     trust\n# IPv4 local connections:\nhost    all             all             127.0.0.1\/32            trust\nhost    all             all             0.0.0.0\/0            trust\n# IPv6 local connections:\nhost    all             all             ::1\/0            trust\n# host    all             all             ::1\/128                 ident\n# Allow replication connections from localhost, by a user with the\n# replication privilege.\n# local   replication     all                                     ident\n# host    replication     all             0.0.0.0\/0            ident\n# host    replication     all             ::1\/128                 ident\n<\/code><\/pre>\n
\u597d\u50cf\u4e5f\u6709\u529e\u6cd5\u4e00\u6b21\u6027\u4fee\u6539\uff08\u5728 aiida-vasp \u63d2\u4ef6\u4e2d\u8bb2\u7684\uff09<\/p>\n
sudo sed -i 's\/ident\/md5\/g' \/var\/lib\/pgsql\/data\/pg_hba.conf\n<\/code><\/pre>\n
\u5728\u6210\u529f\u914d\u7f6e\u597d\u540e\uff0c\u8bb0\u5f97\u4f7f\u7528\u4ee5\u4e0b\u547d\u4ee4\u3002\u53e6\u5916\uff0c\u5728\u542f\u52a8\u65f6\u8bb0\u5f97\u5207\u6362\u5230\u6709 aiida \u7684\u865a\u62df\u73af\u5883\u3002<\/p>\n
reentry scan -r aiida\n<\/code><\/pre>\n
conda\u5b89\u88c5\u65b9\u6cd5<\/h3>\n
\u53c2\u8003\u4e86\u4ee5\u4e0b\u6559\u7a0b Install AiiDA in Conda<\/a><\/p>\n
    \n
  1. \u521b\u5efa\u73af\u5883+\u5b89\u88c5\u4e3b\u7a0b\u5e8f\uff1a<\/li>\n<\/ol>\n
    conda create -n aiida -c conda-forge aiida-core aiida-core.services\nconda activate aiida\nreentry scan\n<\/code><\/pre>\n
      \n
    1. \u4e0d\u5e94\u5c5e\u4e8e\u6b64\u5904\u7684\u63d2\u4ef6\u5b89\u88c5<\/li>\n<\/ol>\n
      \u8fd9\u91cc\u63d2\u4e00\u53e5\uff0c\u6240\u6709\u9700\u8981\u4f7f\u7528\u7684\u63d2\u4ef6\u8bf7\u5728\u6b64\u65f6\u5b89\u88c5\uff01<\/strong>\u5426\u5219\u6709\u7684\u63d2\u4ef6\u4f1a crash \u6389\u540e\u9762\u9700\u8981\u8bbe\u7f6e\u7684 postgresql\uff0c\u89e3\u51b3\u529e\u6cd5\u53ea\u6709 verdi profile delete\uff0c\u6216\u8005\u5e72\u6389
      \n~\/.aiida \u6587\u4ef6\u5939\u91cd\u65b0\u914d\u7f6e\uff08\u8bf4\u7684\u662f aiida-raspa\uff0c\u5176\u4ed6\u7684\u76ee\u524d\u6ca1\u6709\u53d1\u73b0\u8fd9\u4e2a\u95ee\u9898\uff0c\u4f46\u662f\u4e3a\u4e86\u4ee5\u9632\u4e07\u4e00\u8fd8\u662f\u8fd9\u65f6\u5019\u505a\u5427\uff09\u3002\u6240\u4ee5\u5728\u6b64\u65f6\u8981\u63d0\u524d\u6267\u884c\u4e00\u4e0b\u4e0b\u4e00\u6bb5\u7684 pip \u5b89\u88c5\uff1a<\/p>\n
      pip install aiida-vasp aiida-cp2k aiida-gaussian aiida-orca aiida-raspa # \u6216\u8005\u5176\u4ed6\u4f60\u53ef\u80fd\u7528\u5f97\u5230\u7684\u7a0b\u5e8f\u63d2\u4ef6\n<\/code><\/pre>\n
      \u5728\u6bcf\u6b21\u5b89\u88c5\u5b8c\u7c7b\u4f3c\u63d2\u4ef6\u540e\uff0c\u90fd\u8981\u91cd\u65b0\u6267\u884c reentry scan \u547d\u4ee4\uff0c\u5426\u5219 AiiDA \u627e\u4e0d\u5230\u3002<\/p>\n
      \u6b64\u5916\uff0c\u4ee5\u4e0b\u6240\u6709\u7684\u914d\u7f6e\u5747\u9700\u8981\u5728\u865a\u62df\u73af\u5883\u4e2d\u8fdb\u884c\uff0c\u7559\u610f\u524d\u9762\u7684 conda \u90e8\u5206\u662f\u5426\u662f\u521a\u521a\u8bbe\u7f6e\u597d\u7684\u865a\u62df\u73af\u5883\uff0c\u5982\u679c\u91cd\u542f\uff0c\u662f\u4f1a\u81ea\u52a8\u9000\u51fa\/\u6362\u56de base \u73af\u5883\u7684\u3002\u8bb0\u5f97\u6362\u56de\u6765\u3002<\/p>\n
        \n
      1. \u914d\u7f6e postgresql\uff1a<\/li>\n<\/ol>\n
        (aiida) $ cd \/home\/tkaray\/ # \u6216\u8005\u5176\u4ed6\n(aiida) $ initdb -D mylocal_db\n(aiida) $ pg_ctl -D mylocal_db -l logfile start\n<\/code><\/pre>\n
          \n
        1. \u914d\u7f6e rabbitmq\uff1a<\/li>\n<\/ol>\n
          rabbitmq-server -detached\n<\/code><\/pre>\n
            \n
          1. \u542f\u52a8 daemon\uff08\u5b98\u7f51\u6559\u7a0b\u4e0d\u9002\u5408<\/strong>\uff09\uff1a<\/li>\n<\/ol>\n
            (aiida) $ verdi daemon start 2 # \u8fd9\u91cc\u7684\u6570\u5b57\u4e0d\u80fd\u8d85\u8fc7\u5904\u7406\u5668\u5185\u6838\u6570\u76ee\n<\/code><\/pre>\n
            \u8fd9\u65f6\u5019\u4f1a\u62a5\u9519\uff1a Critical: no default profile defined: none<\/strong><\/p>\n
            \u6b64\u65f6\u9700\u8981\u5148\u8fd0\u884c\uff1a<\/p>\n
            verdi quicksetup\n<\/code><\/pre>\n
            \uff01\uff01\uff01\u6b64\u5904\u9700\u8981\u6ce8\u610f\uff0c\u5b98\u7f51tutorial\u5199\u7684\u662f\u5148\u8fd0\u884cstart\u540equicksetup\uff0c\u4f46\u662f\u5982\u679c\u6309\u7167\u5b83\u7684\u987a\u5e8f\u5c31\u4f1a\u62a5\u9519\u3002\u6240\u4ee5\u8981\u53cd\u8fc7\u6765\u8fd0\u884c\u3002 <\/p>\n
            Quicksetup \u6b65\u9aa4\u4e2d\u9700\u8981\u5199 profile name, mail, name, institution\uff0c\u5176\u4ed6\u7684\u4ea4\u7ed9\u5b83\u6765\u89e3\u51b3\uff08\u4e0d\u9700\u8981\u81ea\u5df1\u914d\u7f6e postgresql \u7684\u8d26\u6237\u3001\u5bc6\u7801\u3001\u6743\u9650\u3001\u767b\u5f55ip\u914d\u7f6e\u7ba1\u7406\u4e86\uff09\u3002<\/p>\n
            \u53e6\u5916\uff0c\u6b64\u5904\u53ea\u80fd\u5199 quicksetup \u4e0d\u80fd\u5199 setup\uff0c\u56e0\u4e3a\u4f7f\u7528 setup \u5c31\u9700\u8981\u8f93\u5165 postgresql \u7684\u7528\u6237\u540d\uff0c\u7136\u800c\u4f7f\u7528 conda \u73af\u5883\u5e76\u4e0d\u80fd\u7528 postgres \u7528\u6237\u8fdb\u884c\u914d\u7f6e\uff0c
            \n\u56e0\u4e3aconda\u73af\u5883\u5e76\u4e0d\u4f1a\u5bf9\u8be5\u7528\u6237\u751f\u6548\u3002<\/p>\n
            \u8fd9\u4e9b\u505a\u5b8c\u4e86\uff0c\u518d\u6309\u7167\u5b98\u7f51\u7684\u6559\u7a0b\u8fd0\u884c\uff1a<\/p>\n
            verdi daemon start\n<\/code><\/pre>\n
              \n
            1. conda \u865a\u62df\u73af\u5883\u542f\u52a8\u65f6\u7684\u81ea\u52a8\u8fd0\u884c\u811a\u672c<\/li>\n<\/ol>\n
              \u6bcf\u6b21\u542f\u52a8conda\u7684\u65f6\u5019\uff0c\u53ef\u80fd\u4f1a\u51fa\u73b0rabbitmq\uff0c\u6216\u662fpostgresql\u6ca1\u6709\u542f\u52a8\u7684\u60c5\u51b5\uff0c\u56e0\u6b64\u9700\u8981\u5728\u542f\u52a8conda\u865a\u62df\u73af\u5883\u7684\u65f6\u5019\u81ea\u52a8\u8fd0\u884c\u3002
              \n${CONDA_PREFIX}\/etc\/conda\/activate.d\/ \u4e2d\u6dfb\u52a0\u4ee5\u4e0b\u811a\u672c\uff1a<\/p>\n
              cd \/home\/tkaray\/ # \u6539\u6210\u4f60\u7684\u7528\u6237\u540d\npg_ctl -D mylocal_db -l logfile start\nrabbitmq-server -detached\nverdi daemon start\n<\/code><\/pre>\n
                \n
              1. \u5176\u5b83<\/li>\n<\/ol>\n
                \u5168\u90e8\u914d\u7f6e\u597d\u540e\uff0c\u53ef\u4ee5\u8bd5\u7740\u67e5\u770b\u4e00\u4e0b\u72b6\u6001\u4e86\uff1a<\/p>\n
                verdi daemon status\nverdi status\n<\/code><\/pre>\n
                \u5982\u679c \u51fa\u73b0\u4e86\u4ec0\u4e48\u8bbe\u7f6e\u4e0a\u7684\u95ee\u9898\uff0c\u9700\u8981\u5220\u9664 profile \u518d\u914d\u7f6e\uff0c\u9700\u8981\u8f93\u5165\uff1a<\/p>\n
                verdi profile list # \u770b\u4e00\u4e0b\u4ee5\u524d\u8bbe\u7f6e\u7684\u540d\u5b57\nverdi profile delete quicksetup # \u6362\u6210\u4e4b\u524d\u8bbe\u7f6e\u7684\u540d\u5b57\n<\/code><\/pre>\n
                \u8fd9\u91cc\u53ef\u4ee5\u9009\u62e9\u4e0d\u5220\u9664\u6570\u636e\u5e93\uff0c\u5e76\u5728\u4e0b\u6b21\u81ea\u52a8\u8fde\u63a5\u3002\u6211\u6ca1\u6709\u5bf9\u6b64\u8fdb\u884c\u5c1d\u8bd5\uff0c\u9009\u62e9\u4e86\u76f4\u63a5\u5220\u9664\u3002\u4f46\u662f\u5982\u679c\u5728\u751f\u4ea7\u73af\u5883\u4e2d\uff0c\u8fd9\u6837\u7684\u64cd\u4f5c\u53ef\u80fd\u4f1a\u5bfc\u81f4\u6570\u636e\u4e22\u5931\u3002\u8bf7\u4e07\u5206\u6ce8\u610f\u9009\u9879\u3002<\/p>\n
                \u914d\u7f6e Aiida \u7684\u7a0b\u5e8f\u63d2\u4ef6<\/h2>\n
                \u7531\u4e8e VASP \u7684\u63d2\u4ef6\u6559\u7a0b\u5199\u7684\u6700\u8be6\u7ec6\uff0c\u6240\u4ee5\u5728\u6b64\u5904\u5c31\u7ee7\u7eed\u53c2\u8003\u5b83\u7684\u65b9\u6cd5\u4e86\u3002\u4f46\u662f\u8bf7\u6ce8\u610f\uff0c\u524d\u534a\u6bb5\u53ef\u80fd\u8d70\u4e0d\u901a\uff0cpostgresql \u4f1a\u4ee5\u5404\u79cd\u65b9\u5f0f down \u6389\u3002\u56e0\u4e3a\u8fd9\u6298\u817e\u4e86\u597d\u51e0\u4e2a\u665a\u4e0a= =|| \u6240\u4ee5\u6211\u4eec\u4ec5\u53c2\u8003\u4ee5\u4e0a\u914d\u7f6e\u540e\u7684\u90e8\u5206\u3002<\/p>\n
                AIIDA-VASP<\/a><\/p>\n
                  \n
                1. \u6dfb\u52a0\u65b0\u7535\u8111<\/li>\n<\/ol>\n
                  verdi computer setup\n<\/code><\/pre>\n
                  \u7531\u4e8e\u8fd9\u6b21\u4f7f\u7528\u7684\u662f\u672c\u673a\uff0c\u6240\u4ee5\u6211\u4eec\u8981\u505a\u7684\u6ca1\u6709\u6559\u7a0b\u4e2d\u8fd9\u4e48\u590d\u6742\u3002Transport plugin: \u53ef\u4ee5\u9009\u62e9 local \uff0c\u6d88\u606f\u961f\u5217\u9009\u62e9\u4e86 direct\u3002\u5982\u679c\u662f\u8fdc\u7aef\u9700\u8981\u4f7f\u7528ssh\uff0c\u8fd8\u9700\u8981\u5148\u8bbe\u7f6e\u597dssh\u767b\u5f55\u7528\u7684key\uff08\u89c1\u4e0a\u9762\u7684\u539f\u6559\u7a0b\u94fe\u63a5\uff09\u3002<\/p>\n
                  Setup \u8fc7\u7a0b\u6ca1\u4ec0\u4e48\u96be\u70b9\uff0c\u4e2d\u95f4\u5f39\u51fa\u7684\u4e24\u6b21 vim \u7a97\u53e3\uff0c\u4e00\u4e2a\u662f\u7535\u8111\u8fd0\u884c\u6240\u6709 code \u524d\u4f1a\u5148\u6267\u884c\u7684\u5185\u5bb9\uff0c\u7528\u4e8e\u914d\u7f6e\u73af\u5883\u53d8\u91cf\u3002\u540e\u9762\u662f\u7ed3\u675f\u540e\u7684\u5185\u5bb9\u3002\u8fd9\u91cc\u4f1a\u770b\u5230
                  \n\u8981\u6c42 MPI \u7248\u672c\uff0c\u4e5f\u5c31\u662f\u81f3\u5c11\u8981\u5b89\u88c5 intelMPI\uff0copenMPI\uff0cMPIch \u4e2d\u7684\u5176\u4e2d\u4e00\u79cd\u3002
                  \n\u5bf9\u4e8e\u6211\u4eec\u6765\u8bf4\uff0c\u5c31\u5728\u8fd0\u884c\u524d\uff08\u7b2c\u4e00\u4e2a vim \u7a97\u53e3\uff09\u5199\u4e0a\u4ee5\u4e0b\u5185\u5bb9\u5427\uff1a\uff08\u6ca1\u6709\u6d4b\u8bd5\u8fc7\u4e0d\u5199\u4f1a\u4e0d\u4f1a\u51fa\u9519\uff0c\u4e00\u822c\u60c5\u51b5\u4e0b\u91cd\u65b0 source \u4e00\u6b21\u90fd\u6ca1\u95ee\u9898\uff0c\u4ee5\u9632\u4e07\u4e00\u5c31\u4e00\u76f4\u5199\u7740\u4e86\uff09<\/p>\n
                  source \/home\/tkaray\/.bashrc\n<\/code><\/pre>\n
                  \u7136\u540e\u6309\u7167\u7a0b\u5e8f\u63d0\u793a\u6267\u884c\u4ee3\u7801<\/p>\n
                  verdi computer configure local ${YOUR_COMPUTER_NAME}\n<\/code><\/pre>\n
                    \n
                  1. AiiDA-VASP \u7684\u5b89\u88c5<\/li>\n<\/ol>\n
                    VASP \u7248\u672c\u7684\u63d2\u4ef6\u5728\u6587\u6863\u4e2d\u5199\u7684\u5f88\u6e05\u695a\uff0c\u5176\u4ed6\u7a0b\u5e8f\u4e5f\u5927\u540c\u5c0f\u5f02\u3002\u5982\u679c\u627e\u4e0d\u5230 input plugin\uff0c\u8bb0\u5f97\u8fd0\u884c reentry scan\u3002<\/p>\n
                    % verdi code setup\nInfo: enter "?" for help\nLabel: vasp\nDescription []:\nDefault calculation input plugin: ?\nInfo: Default calculation plugin to use for this code.\nSelect one of:\n      arithmetic.add\n      templatereplacer\n      vasp.vasp\n      vasp.vasp2w90\nDefault calculation input plugin: vasp.vasp\nInstalled on target computer? [True]:\nComputer: mycluster\nRemote absolute path: \/usr\/local\/calc\/vasp\/vasp\nSuccess: Code<1> vasp@mycluster created\n<\/code><\/pre>\n
                      \n
                    1. AiiDA-RASPA \u7684\u5b89\u88c5<\/li>\n<\/ol>\n
                      \u5173\u4e8eRASPA\u7684\u63d2\u4ef6\uff0c\u5982\u679c\u5728\u914d\u7f6e\u597dquicksetup\u4e4b\u540e\u5b89\u88c5\uff08\u5982\u524d\u6240\u8ff0\uff09\uff0c\u4f1a\u5e26\u5d29\u548c postgresql \u6570\u636e\u5e93\u7684\u8fde\u63a5\u3002\u6b64\u65f6\u9700\u8981\u7684\u662f\u5220\u9664 profile\uff0c\u91cd\u65b0 quicksetup \u8fde\u63a5\u6570\u636e\u5e93\u3002\u5e94\u8be5\u53ef\u4ee5\u9009\u62e9\u4fdd\u7559\u6570\u636e\u5e93\u5185\u5bb9\uff0c\u8fd9\u6837\u5c31\u4e0d\u4f1a\u4e22\uff08\u5927\u6982\uff09\u3002\u4f46\u662f\u8fd9\u4e2a\u64cd\u4f5c\u5f88\u5371\u9669\uff0c\u5982\u679c\u4e0d\u5c0f\u5fc3\u5220\u9519\u4e86\u6570\u636e\u5c31\u5168\u5b8c\u86cb\u4e86\u3002
                      \n\u8fd8\u597d\u76ee\u524d\u6ca1\u6709\u53d1\u73b0\u5176\u4ed6\u63d2\u4ef6\u51fa\u73b0\u8fd9\u4e2a\u60c5\u51b5\uff0c\u4f46\u662f\u8fd8\u8981\u5c0f\u5fc3\u3002<\/p>\n
                      # \u5982\u679c\u4f60\u7684 verdi status \u663e\u793a\u6570\u636e\u5e93\u9519\u8bef\uff0c\u6267\u884c\u4e0b\u9762\u7684\u547d\u4ee4\uff0c\u6ca1\u6709\u9519\u8bef\u5c31\u4e0d\u8981\u6267\u884c\uff01\uff01\uff01\nverdi profile delete ${PROFILE_NAME}\nverdi quicksetup\n<\/code><\/pre>\n
                        \n
                      1. \u5173\u4e8e RASPA \u5b89\u88c5\u4e2d\u81ea\u5df1\u7684\u9519\u8bef<\/li>\n<\/ol>\n
                        \u56e0\u4e3a\u5728verdi code setup\u6b65\u9aa4\u4e2d\u73af\u5883\u53d8\u91cf\u8bbe\u7f6e\u6709\u95ee\u9898\uff0c\u5728\u5c06\u76f8\u5bf9\u8def\u5f84\u6539\u4e3a\u7edd\u5bf9\u8def\u5f84\u4e4b\u540e\u5199\u9519\u4e86\uff0c\u6240\u4ee5\u6298\u817e\u4e86\u6574\u6574\u4e00\u5929\u3002\u6700\u540e\u662f\u5728aiida-files\uff08\u8bbe\u7f6e\u7684\u8282\u70b9\u6682\u5b58\u76ee\u5f55\uff09\u4e2d\u6328\u4e2a\u7ffb\u8282\u70b9\u5185\u5bb9\uff0c\u627e\u5230\u4e86_scheduler-stderr.txt \u4e2d\u7684\u672a\u627e\u5230\u5171\u4eab\u5e93\u9519\u8bef\u624d\u53d1\u73b0\u7684\u3002\u770b\u6765\u4ee5\u540e\u5982\u679c\u8282\u70b9\u51fa\u9519\uff0c\u53ef\u4ee5\u5728\u8282\u70b9\u6682\u5b58\u76ee\u5f55\u4e2d\u7ffb\u7ffb\u770b\u3002<\/p>\n
                        error while loading shared libraries: libraspa2.so.0\n<\/code><\/pre>\n
                        \u8fd9\u6837\u7684\u9519\u8bef\u4e00\u822c\u90fd\u662f\u7531\u4e8e LD_LIBRARY_PATH \u73af\u5883\u53d8\u91cf\u8bbe\u7f6e\u6709\u95ee\u9898\u9020\u6210\u7684\u3002\u6240\u4ee5\u4f7f\u7528<\/p>\n
                        verdi code delete raspa\nverdi code setup \n<\/code><\/pre>\n
                        \u91cd\u65b0\u8bbe\u7f6e\u4e00\u4e0b\u8fd0\u884c\u524d\u53d8\u91cf\u5c31\u597d\u4e86\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"
                        AiiDA \u4e0e Materials Cloud \u7b80\u5355\u6765\u8bf4\uff0cAiiDA  …<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[30],"tags":[35],"class_list":["post-549","post","type-post","status-publish","format-standard","hentry","category-notes","tag-35"],"_links":{"self":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/549","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=549"}],"version-history":[{"count":1,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/549\/revisions"}],"predecessor-version":[{"id":550,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/549\/revisions\/550"}],"wp:attachment":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=549"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=549"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=549"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}