{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4public/issues/107","labels_url":"https://api.github.com/repos/psi4/psi4public/issues/107/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4public/issues/107/comments","events_url":"https://api.github.com/repos/psi4/psi4public/issues/107/events","html_url":"https://github.com/psi4/psi4public/issues/107","id":94826600,"number":107,"title":"df-mp2 testing non-closed-shell","user":{"login":"loriab","id":2314730,"avatar_url":"https://avatars.githubusercontent.com/u/2314730?v=3","gravatar_id":"","url":"https://api.github.com/users/loriab","html_url":"https://github.com/loriab","followers_url":"https://api.github.com/users/loriab/followers","following_url":"https://api.github.com/users/loriab/following{/other_user}","gists_url":"https://api.github.com/users/loriab/gists{/gist_id}","starred_url":"https://api.github.com/users/loriab/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/loriab/subscriptions","organizations_url":"https://api.github.com/users/loriab/orgs","repos_url":"https://api.github.com/users/loriab/repos","events_url":"https://api.github.com/users/loriab/events{/privacy}","received_events_url":"https://api.github.com/users/loriab/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":2,"created_at":"2015-07-13T22:30:57Z","updated_at":"2015-07-13T22:35:21Z","closed_at":null,"body":"for df-mp2, these are the cases:\r\nuhf energy: good, this is is Rob's code (we're pretty sure; test)\r\nrohf energy: we think this may be in Rob's code, but not verified vs other codes \r\nuhf grad: we think this may be in Rob's code, but not verified vs other codes \r\nrohf grad: no good. Ugur doesn't support rohf scf being fed into his omp2 w/o subsequent opt\r\n\r\nticket task: verify the above with the code and with the authors. if needed, re-route in driver (see mp2_type as example in ``proc.py``. If anything looks to hard or want to defer, create a new ticket for it, and do all you can to close out this one."},"comment":{"url":"https://api.github.com/repos/psi4/psi4public/issues/comments/121081025","html_url":"https://github.com/psi4/psi4public/issues/107#issuecomment-121081025","issue_url":"https://api.github.com/repos/psi4/psi4public/issues/107","id":121081025,"user":{"login":"psi4","id":2636883,"avatar_url":"https://avatars.githubusercontent.com/u/2636883?v=3","gravatar_id":"","url":"https://api.github.com/users/psi4","html_url":"https://github.com/psi4","followers_url":"https://api.github.com/users/psi4/followers","following_url":"https://api.github.com/users/psi4/following{/other_user}","gists_url":"https://api.github.com/users/psi4/gists{/gist_id}","starred_url":"https://api.github.com/users/psi4/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/psi4/subscriptions","organizations_url":"https://api.github.com/users/psi4/orgs","repos_url":"https://api.github.com/users/psi4/repos","events_url":"https://api.github.com/users/psi4/events{/privacy}","received_events_url":"https://api.github.com/users/psi4/received_events","type":"User","site_admin":false},"created_at":"2015-07-13T22:35:21Z","updated_at":"2015-07-13T22:35:21Z","body":"We saw some ``!restricted`` in src/bin/dfmp2/corr_grad.cc and were hopeful. Were we mistaken or was it not finished or not tested, or what’s the status.\n\nAnyway ok, can re-route through Ugur’s code.\n\nLori\n\n\n> On Jul 13, 2015, at 6:32 PM, Rob Parrish <notifications@github.com> wrote:\n> \n> No UHF-MP2 gradients in my code. Sorry.\n> \n> -Rob\n> \n> On Mon, Jul 13, 2015 at 3:30 PM, Lori A. Burns <notifications@github.com <mailto:notifications@github.com>>\n> wrote:\n> \n> > for df-mp2, these are the cases:\n> > uhf energy: good, this is is Rob's code (we're pretty sure; test)\n> > rohf energy: we think this may be in Rob's code, but not verified vs other\n> > codes\n> > uhf grad: we think this may be in Rob's code, but not verified vs other\n> > codes\n> > rohf grad: no good. Ugur doesn't support rohf scf being fed into his omp2\n> > w/o subsequent opt\n> >\n> > ticket task: verify the above with the code and with the authors. if\n> > needed, re-route in driver (see mp2_type as example in proc.py. If\n> > anything looks to hard or want to defer, create a new ticket for it, and do\n> > all you can to close out this one.\n> >\n> > —\n> > Reply to this email directly or view it on GitHub\n> > <https://github.com/psi4/psi4public/issues/107 <https://github.com/psi4/psi4public/issues/107>>.\n> >\n> —\n> Reply to this email directly or view it on GitHub <https://github.com/psi4/psi4public/issues/107#issuecomment-121080590>.\n> \n\n"}}