{"action":"created","comment":{"url":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/pulls/comments/66168784","id":66168784,"diff_hunk":"@@ -115,8 +121,10 @@ def auxiliary(i,mol,el,ham,syst,ao,therm,mu,tot_ene,f_pot,params):\n             for itraj in xrange(num_SH_traj):\n \n                 cnt = iconf*nstates*num_SH_traj + i_ex*num_SH_traj + itraj\n-                one_trajectory(i,iconf,i_ex,itraj,mol[cnt],el[cnt],ham[cnt],syst[cnt],ao[cnt],therm[cnt],mu[cnt],tot_ene[cnt],f_pot,params)\n-\n+                if params[\"interface\"] == \"GAMESS\":\n+                    ao = ao[cnt]\n+                    mu = mu[cnt]\n+                one_trajectory(i,iconf,i_ex,itraj,mol[cnt],el[cnt],ham[cnt],syst[cnt],ao,therm[cnt],mu,tot_ene[cnt],f_pot,params)","path":"src/print_results.py","position":null,"original_position":58,"commit_id":"e69105d239c0190725363aae7f65a7490d974ae3","original_commit_id":"cef3ccf1935d7beff3f32050a87c25e2fb419fa7","user":{"login":"Pulokesh","id":17130677,"avatar_url":"https://avatars.githubusercontent.com/u/17130677?v=3","gravatar_id":"","url":"https://api.github.com/users/Pulokesh","html_url":"https://github.com/Pulokesh","followers_url":"https://api.github.com/users/Pulokesh/followers","following_url":"https://api.github.com/users/Pulokesh/following{/other_user}","gists_url":"https://api.github.com/users/Pulokesh/gists{/gist_id}","starred_url":"https://api.github.com/users/Pulokesh/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Pulokesh/subscriptions","organizations_url":"https://api.github.com/users/Pulokesh/orgs","repos_url":"https://api.github.com/users/Pulokesh/repos","events_url":"https://api.github.com/users/Pulokesh/events{/privacy}","received_events_url":"https://api.github.com/users/Pulokesh/received_events","type":"User","site_admin":false},"body":"for QE, Now I initialize ao[cnt] and mu[cnt] with zero value.","created_at":"2016-06-07T23:10:07Z","updated_at":"2016-06-07T23:10:07Z","html_url":"https://github.com/alexvakimov/libra-gamess_interface/pull/21#discussion_r66168784","pull_request_url":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/pulls/21","_links":{"self":{"href":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/pulls/comments/66168784"},"html":{"href":"https://github.com/alexvakimov/libra-gamess_interface/pull/21#discussion_r66168784"},"pull_request":{"href":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/pulls/21"}}},"pull_request":{"url":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/pulls/21","id":72950317,"html_url":"https://github.com/alexvakimov/libra-gamess_interface/pull/21","diff_url":"https://github.com/alexvakimov/libra-gamess_interface/pull/21.diff","patch_url":"https://github.com/alexvakimov/libra-gamess_interface/pull/21.patch","issue_url":"https://api.github.com/repos/alexvakimov/libra-gamess_interface/issues/21","number":21,"state":"open","locked":false,"title":"updated md.py and created print_results_qe.py ","user":{"login":"Pulokesh","id":17130677,"avatar_url":"https://avatars.githubusercontent.com/u/17130677?v=3","gravatar_id":"","url":"https://api.github.com/users/Pulokesh","html_url":"https://github.com/Pulokesh","followers_url":"https://api.github.com/users/Pulokesh/followers","following_url":"https://api.github.com/users/Pulokesh/following{/other_user}","gists_url":"https://api.github.com/users/Pulokesh/gists{/gist_id}","starred_url":"https://api.github.com/users/Pulokesh/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Pulokesh/subscriptions","organizations_url":"https://api.github.com/users/Pulokesh/orgs","repos_url":"https://api.github.com/users/Pulokesh/repos","events_url":"https://api.github.com/users/Pulokesh/events{/privacy}","received_events_url":"https://api.github.com/users/Pulokesh/received_events","type":"User","site_admin":false},"body":"\r\nminor changes in md.py \r\nCreated print_results_qe.py which is used for printing QE results. This is temporary module, in future, this will be merged with original 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