{"action":"created","issue":{"url":"https://api.github.com/repos/sunqm/pyscf/issues/245","repository_url":"https://api.github.com/repos/sunqm/pyscf","labels_url":"https://api.github.com/repos/sunqm/pyscf/issues/245/labels{/name}","comments_url":"https://api.github.com/repos/sunqm/pyscf/issues/245/comments","events_url":"https://api.github.com/repos/sunqm/pyscf/issues/245/events","html_url":"https://github.com/sunqm/pyscf/issues/245","id":377497808,"node_id":"MDU6SXNzdWUzNzc0OTc4MDg=","number":245,"title":"DFT failure","user":{"login":"noyerx","id":23361341,"node_id":"MDQ6VXNlcjIzMzYxMzQx","avatar_url":"https://avatars2.githubusercontent.com/u/23361341?v=4","gravatar_id":"","url":"https://api.github.com/users/noyerx","html_url":"https://github.com/noyerx","followers_url":"https://api.github.com/users/noyerx/followers","following_url":"https://api.github.com/users/noyerx/following{/other_user}","gists_url":"https://api.github.com/users/noyerx/gists{/gist_id}","starred_url":"https://api.github.com/users/noyerx/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/noyerx/subscriptions","organizations_url":"https://api.github.com/users/noyerx/orgs","repos_url":"https://api.github.com/users/noyerx/repos","events_url":"https://api.github.com/users/noyerx/events{/privacy}","received_events_url":"https://api.github.com/users/noyerx/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":33,"created_at":"2018-11-05T17:12:46Z","updated_at":"2018-11-12T17:19:29Z","closed_at":null,"author_association":"NONE","body":"I was trying to run a simple DFT calculation that I found in the 'pySCF example':\r\n```\r\nfrom pyscf import gto, dft\r\n\r\n'''                                                                                                                                            \r\nA simple example to run DFT calculation.                                                                                                       \r\nSee also pyscf/dft/libxc.py and pyscf/dft/xcfun.py for the complete list of                                                                    \r\navailable XC functionals.                                                                                                                      \r\n'''\r\n\r\nmol = gto.Mole()\r\nmol.build(\r\n    atom = 'H 0 0 0; F 0 0 1.1',  # in Angstrom                                                                                                \r\n    basis = '631g',\r\n    symmetry = True,\r\n)\r\n\r\nmf = dft.RKS(mol)\r\n#mf.xc = 'svwn' # shorthand for slater,vwn                                                                                                     \r\n#mf.xc = 'bp86' # shorthand for b88,p86                                                                                                        \r\n#mf.xc = 'blyp' # shorthand for b88,lyp                                                                                                        \r\n#mf.xc = 'pbe' # shorthand for pbe,pbe                                                                                                         \r\n#mf.xc = 'lda,vwn_rpa'                                                                                                                         \r\n#mf.xc = 'b97,pw91'                                                                                                                            \r\n#mf.xc = 'pbe0'                                                                                                                                \r\n#mf.xc = 'b3p86'                                                                                                                               \r\n#mf.xc = 'wb97x'                                                                                                                               \r\nmf.xc = 'b3lyp'\r\nmf.kernel()\r\n\r\n# Orbital energies, Mulliken population etc.                                                                                                   \r\nmf.analyze()\r\n \r\n```\r\nand here is the error messages:\r\n\r\n> /export/zgid/yanbing/pyscf/pyscf/dft/numint.py:33: UserWarning: XC functional libraries (libxc or XCfun) are not available.\r\n>   warnings.warn('XC functional libraries (libxc or XCfun) are not available.')\r\n> Traceback (most recent call last):\r\n>   File \"dftTest.py\", line 27, in <module>\r\n>     mf.kernel()\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/scf/hf.py\", line 1476, in kernel\r\n>     return self.scf(dm0, **kwargs)\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/scf/hf.py\", line 1470, in scf\r\n>     conv_check=self.conv_check, **kwargs)\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/scf/hf.py\", line 143, in kernel\r\n>     vhf = mf.get_veff(mol, dm)\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/dft/rks.py\", line 89, in get_veff\r\n>     n, exc, vxc = ni.nr_rks(mol, ks.grids, ks.xc, dm)\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/dft/numint.py\", line 667, in nr_rks\r\n>     xctype = ni._xc_type(xc_code)\r\n>   File \"/export/zgid/yanbing/pyscf/pyscf/dft/numint.py\", line 1853, in _xc_type\r\n>     return self.libxc.xc_type(xc_code)\r\n> AttributeError: 'module' object has no attribute 'xc_type'\r\n> "},"comment":{"url":"https://api.github.com/repos/sunqm/pyscf/issues/comments/437961537","html_url":"https://github.com/sunqm/pyscf/issues/245#issuecomment-437961537","issue_url":"https://api.github.com/repos/sunqm/pyscf/issues/245","id":437961537,"node_id":"MDEyOklzc3VlQ29tbWVudDQzNzk2MTUzNw==","user":{"login":"sunqm","id":1524636,"node_id":"MDQ6VXNlcjE1MjQ2MzY=","avatar_url":"https://avatars3.githubusercontent.com/u/1524636?v=4","gravatar_id":"","url":"https://api.github.com/users/sunqm","html_url":"https://github.com/sunqm","followers_url":"https://api.github.com/users/sunqm/followers","following_url":"https://api.github.com/users/sunqm/following{/other_user}","gists_url":"https://api.github.com/users/sunqm/gists{/gist_id}","starred_url":"https://api.github.com/users/sunqm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/sunqm/subscriptions","organizations_url":"https://api.github.com/users/sunqm/orgs","repos_url":"https://api.github.com/users/sunqm/repos","events_url":"https://api.github.com/users/sunqm/events{/privacy}","received_events_url":"https://api.github.com/users/sunqm/received_events","type":"User","site_admin":false},"created_at":"2018-11-12T17:19:29Z","updated_at":"2018-11-12T17:19:29Z","author_association":"OWNER","body":"Could you post the output of\r\n```\r\npython -v -c 'from pyscf.dft import libxc'\r\n```"}}
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