{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/936","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/936/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/936/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/936/events","html_url":"https://github.com/psi4/psi4/issues/936","id":305131232,"number":936,"title":"samples/sapt3/input.dat error","user":{"login":"prpbarreto","id":37369806,"avatar_url":"https://avatars2.githubusercontent.com/u/37369806?v=4","gravatar_id":"","url":"https://api.github.com/users/prpbarreto","html_url":"https://github.com/prpbarreto","followers_url":"https://api.github.com/users/prpbarreto/followers","following_url":"https://api.github.com/users/prpbarreto/following{/other_user}","gists_url":"https://api.github.com/users/prpbarreto/gists{/gist_id}","starred_url":"https://api.github.com/users/prpbarreto/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/prpbarreto/subscriptions","organizations_url":"https://api.github.com/users/prpbarreto/orgs","repos_url":"https://api.github.com/users/prpbarreto/repos","events_url":"https://api.github.com/users/prpbarreto/events{/privacy}","received_events_url":"https://api.github.com/users/prpbarreto/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":7,"created_at":"2018-03-14T12:05:21Z","updated_at":"2018-03-14T14:11:52Z","closed_at":null,"author_association":"NONE","body":"Dear all,\r\n\r\nI am new at psi4, and I want to run sapt using the mid-bonds. I pick up the sapt3 example to test it, but I got the following error \r\n\r\n  Memory set to 953.674 MiB by Python driver.\r\n  SAPT does not make use of molecular symmetry, further calculations in C1 point group.\r\n\r\nTraceback (most recent call last):\r\n  File \"/opt/psi4/bin/psi4\", line 248, in <module>\r\n    exec(content)\r\n  File \"<string>\", line 43, in <module>\r\n  File \"/opt/psi4/lib//python3.6/site-packages/psi4/driver/driver.py\", line 460, in energy\r\n    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)\r\n  File \"/opt/psi4/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py\", line 3151, in run_sapt\r\n    raise ValidationError('SAPT requires active molecule to have 2 fragments, not %s.' % (nfrag))\r\n\r\nValidationError: SAPT requires active molecule to have 2 fragments, not 3.\r\n\r\nCan somebody tell me what I am doing wrong?\r\n\r\nThanks "},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/373034538","html_url":"https://github.com/psi4/psi4/issues/936#issuecomment-373034538","issue_url":"https://api.github.com/repos/psi4/psi4/issues/936","id":373034538,"user":{"login":"hokru","id":1648640,"avatar_url":"https://avatars1.githubusercontent.com/u/1648640?v=4","gravatar_id":"","url":"https://api.github.com/users/hokru","html_url":"https://github.com/hokru","followers_url":"https://api.github.com/users/hokru/followers","following_url":"https://api.github.com/users/hokru/following{/other_user}","gists_url":"https://api.github.com/users/hokru/gists{/gist_id}","starred_url":"https://api.github.com/users/hokru/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/hokru/subscriptions","organizations_url":"https://api.github.com/users/hokru/orgs","repos_url":"https://api.github.com/users/hokru/repos","events_url":"https://api.github.com/users/hokru/events{/privacy}","received_events_url":"https://api.github.com/users/hokru/received_events","type":"User","site_admin":false},"created_at":"2018-03-14T14:11:52Z","updated_at":"2018-03-14T14:11:52Z","author_association":"CONTRIBUTOR","body":"If conda is used you will likely need to run this:\r\n`update psi4 libefp libint erd simint pcmsolver chemps2 gdma dkh libxc -c psi4/label/dev` or else\r\nyou will get this error: http://forum.psicode.org/t/psi4-error-after-upgrade/662/2\r\n\r\n(I happend to run into this today morning)"}}
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