{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4public/issues/230","repository_url":"https://api.github.com/repos/psi4/psi4public","labels_url":"https://api.github.com/repos/psi4/psi4public/issues/230/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4public/issues/230/comments","events_url":"https://api.github.com/repos/psi4/psi4public/issues/230/events","html_url":"https://github.com/psi4/psi4public/issues/230","id":130450747,"number":230,"title":"Coupled cluster tests failing","user":{"login":"jturney","id":53388,"avatar_url":"https://avatars.githubusercontent.com/u/53388?v=3","gravatar_id":"","url":"https://api.github.com/users/jturney","html_url":"https://github.com/jturney","followers_url":"https://api.github.com/users/jturney/followers","following_url":"https://api.github.com/users/jturney/following{/other_user}","gists_url":"https://api.github.com/users/jturney/gists{/gist_id}","starred_url":"https://api.github.com/users/jturney/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jturney/subscriptions","organizations_url":"https://api.github.com/users/jturney/orgs","repos_url":"https://api.github.com/users/jturney/repos","events_url":"https://api.github.com/users/jturney/events{/privacy}","received_events_url":"https://api.github.com/users/jturney/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":25,"created_at":"2016-02-01T18:57:36Z","updated_at":"2016-02-03T22:44:52Z","closed_at":null,"body":"Something in the recent version of Psi4 is causing coupled cluster test cases to fail on our cluster. It also appears in the clang version of the Travis CI builds. I'm using Intel compiler on our cluster.\r\n\r\nIs there a new transqt/ccsort module, if so it appears to be failing in it:\r\n\r\nFrom cc1 test output:\r\n```\r\n\tWfn Parameters:\r\n\t--------------------\r\n\tWavefunction         = CCSD\r\n\tNumber of irreps     = 4\r\n\tNumber of MOs        = 25\r\n\tNumber of active MOs = 25\r\n\tAO-Basis             = NONE\r\n\tSemicanonical        = false\r\n\tReference            = RHF\r\n\tPrint Level          = 1\r\n\r\n\tIRREP\t# MOs\t# FZDC\t# DOCC\t# SOCC\t# VIRT\t# FZVR\r\n\t-----\t-----\t------\t------\t------\t------\t------\r\n\t A1\t   12\t    0\t    3\t    0\t    9\t    0\r\n\t A2\t   2\t    0\t    0\t    0\t    2\t    0\r\n\t B1\t   4\t    0\t    1\t    0\t    3\t    0\r\n\t B2\t   7\t    0\t    1\t    0\t    6\t    0\r\n\tTransforming integrals...\r\n\tIWL integrals will be deleted.\r\n\t(OO|OO)...\r\n\tPresorting SO-basis two-electron integrals.\r\n\tSorting File: SO Ints (nn|nn) nbuckets = 1\r\n\tTransforming the one-electron integrals and constructing Fock matrices\r\n\tStarting first half-transformation.\r\n\tSorting half-transformed integrals.\r\n\tFirst half integral transformation complete.\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(OO|OV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(OO|VV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(OV|OO)...\r\n\tStarting first half-transformation.\r\n\tSorting half-transformed integrals.\r\n\tFirst half integral transformation complete.\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(OV|OV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(OV|VV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(VV|OO)...\r\n\tStarting first half-transformation.\r\n\tSorting half-transformed integrals.\r\n\tFirst half integral transformation complete.\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(VV|OV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\t(VV|VV)...\r\n\tStarting second half-transformation.\r\n\tTwo-electron integral transformation complete.\r\n\tFrozen core energy     =      0.00000000000000\r\n\r\n\tSize of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)\r\n\tSize of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)\r\n\tSize of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)\r\n\tSize of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)\r\n\tTotal:                                     0.043 (MW) /      0.341 (MB)\r\n\r\n\tSize of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)\r\n\tSize of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)\r\n\tSize of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)\r\n\tSize of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)\r\n\tTotal:                                     0.011 (MW) /      0.086 (MB)\r\n\r\n\tSize of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)\r\n\tSize of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)\r\n\tSize of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)\r\n\tSize of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)\r\n\tTotal:                                     0.003 (MW) /      0.022 (MB)\r\n```\r\n\r\nOutput from running coupled cluster tests:\r\n```\r\n      Start   9: cc1\r\n 1/79 Test   #9: cc1 ..............................***Failed    1.95 sec\r\n      Start  10: cc10\r\n 2/79 Test  #10: cc10 .............................***Failed    1.59 sec\r\n      Start  11: cc11\r\n 3/79 Test  #11: cc11 .............................***Failed    1.82 sec\r\n      Start  12: cc12\r\n 4/79 Test  #12: cc12 .............................***Failed    1.56 sec\r\n      Start  13: cc13\r\n 5/79 Test  #13: cc13 .............................***Failed    1.64 sec\r\n      Start  14: cc13a\r\n 6/79 Test  #14: cc13a ............................***Failed    1.65 sec\r\n      Start  15: cc14\r\n 7/79 Test  #15: cc14 .............................***Failed    1.58 sec\r\n      Start  16: cc15\r\n 8/79 Test  #16: cc15 .............................***Failed    1.53 sec\r\n      Start  17: cc16\r\n 9/79 Test  #17: cc16 .............................***Failed    1.65 sec\r\n      Start  18: cc17\r\n10/79 Test  #18: cc17 .............................***Failed    1.65 sec\r\n```\r\n\r\nOther tests are passing:\r\n```\r\n        Start   1: adc1\r\n  1/294 Test   #1: adc1 .............................   Passed   18.67 sec\r\n        Start   2: adc2\r\n  2/294 Test   #2: adc2 .............................   Passed   36.82 sec\r\n        Start   3: casscf-fzc-sp\r\n  3/294 Test   #3: casscf-fzc-sp ....................   Passed    2.24 sec\r\n        Start   4: casscf-sa-sp\r\n  4/294 Test   #4: casscf-sa-sp .....................   Passed    5.18 sec\r\n        Start   5: casscf-sp\r\n  5/294 Test   #5: casscf-sp ........................   Passed    2.28 sec\r\n```"},"comment":{"url":"https://api.github.com/repos/psi4/psi4public/issues/comments/179510813","html_url":"https://github.com/psi4/psi4public/issues/230#issuecomment-179510813","issue_url":"https://api.github.com/repos/psi4/psi4public/issues/230","id":179510813,"user":{"login":"bennybp","id":4708439,"avatar_url":"https://avatars.githubusercontent.com/u/4708439?v=3","gravatar_id":"","url":"https://api.github.com/users/bennybp","html_url":"https://github.com/bennybp","followers_url":"https://api.github.com/users/bennybp/followers","following_url":"https://api.github.com/users/bennybp/following{/other_user}","gists_url":"https://api.github.com/users/bennybp/gists{/gist_id}","starred_url":"https://api.github.com/users/bennybp/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bennybp/subscriptions","organizations_url":"https://api.github.com/users/bennybp/orgs","repos_url":"https://api.github.com/users/bennybp/repos","events_url":"https://api.github.com/users/bennybp/events{/privacy}","received_events_url":"https://api.github.com/users/bennybp/received_events","type":"User","site_admin":false},"created_at":"2016-02-03T22:44:52Z","updated_at":"2016-02-03T22:44:52Z","body":"Seems boost 1.60 breaks some `boost::shared_ptr` handling in boost python. It looks like before it would automatically register `boost::shared_ptr<CLASS>` into the python registry when you exported the class, but it doesn't do that anymore. Instead, you might have to register it yourself (?)\r\n\r\nSee http://permalink.gmane.org/gmane.comp.python.c++/16601 and https://github.com/boostorg/python/issues/29"}}