{"action":"created","issue":{"url":"https://api.github.com/repos/cclib/cclib/issues/210","repository_url":"https://api.github.com/repos/cclib/cclib","labels_url":"https://api.github.com/repos/cclib/cclib/issues/210/labels{/name}","comments_url":"https://api.github.com/repos/cclib/cclib/issues/210/comments","events_url":"https://api.github.com/repos/cclib/cclib/issues/210/events","html_url":"https://github.com/cclib/cclib/pull/210","id":107342223,"number":210,"title":"ORCA: extract/convert energies in hartree rather than extract energies in eV","user":{"login":"berquist","id":727571,"avatar_url":"https://avatars.githubusercontent.com/u/727571?v=3","gravatar_id":"","url":"https://api.github.com/users/berquist","html_url":"https://github.com/berquist","followers_url":"https://api.github.com/users/berquist/followers","following_url":"https://api.github.com/users/berquist/following{/other_user}","gists_url":"https://api.github.com/users/berquist/gists{/gist_id}","starred_url":"https://api.github.com/users/berquist/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/berquist/subscriptions","organizations_url":"https://api.github.com/users/berquist/orgs","repos_url":"https://api.github.com/users/berquist/repos","events_url":"https://api.github.com/users/berquist/events{/privacy}","received_events_url":"https://api.github.com/users/berquist/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/cclib/cclib/labels/ORCA","name":"ORCA","color":"009800"}],"state":"open","locked":false,"assignee":null,"milestone":{"url":"https://api.github.com/repos/cclib/cclib/milestones/6","html_url":"https://github.com/cclib/cclib/milestones/v1.4","labels_url":"https://api.github.com/repos/cclib/cclib/milestones/6/labels","id":947034,"number":6,"title":"v1.4","description":"DALTON parser; TURBOMOLE parser; test system upgrade","creator":{"login":"langner","id":743698,"avatar_url":"https://avatars.githubusercontent.com/u/743698?v=3","gravatar_id":"","url":"https://api.github.com/users/langner","html_url":"https://github.com/langner","followers_url":"https://api.github.com/users/langner/followers","following_url":"https://api.github.com/users/langner/following{/other_user}","gists_url":"https://api.github.com/users/langner/gists{/gist_id}","starred_url":"https://api.github.com/users/langner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/langner/subscriptions","organizations_url":"https://api.github.com/users/langner/orgs","repos_url":"https://api.github.com/users/langner/repos","events_url":"https://api.github.com/users/langner/events{/privacy}","received_events_url":"https://api.github.com/users/langner/received_events","type":"User","site_admin":false},"open_issues":11,"closed_issues":63,"state":"open","created_at":"2015-01-22T15:51:30Z","updated_at":"2016-04-21T07:02:28Z","due_on":"2016-04-24T07:00:00Z","closed_at":null},"comments":1,"created_at":"2015-09-19T16:16:17Z","updated_at":"2016-04-21T07:03:36Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/cclib/cclib/pulls/210","html_url":"https://github.com/cclib/cclib/pull/210","diff_url":"https://github.com/cclib/cclib/pull/210.diff","patch_url":"https://github.com/cclib/cclib/pull/210.patch"},"body":"There is a precision problem when extracting the SCF energies from ORCA outputs. For example, using [this file](https://github.com/berquist/qmspeedtest/blob/master/berquist/frank_shared/orca/2.9.1/hf/hf.out#L5459),\r\n```\r\nTotal Energy : -644.67570604 Eh -17542.51781 eV\r\n```\r\nthe energy returned by cclib is -644.6756671064783 Eh, which is too high by 0.0389335217 mEh. This must be due to ORCA internally performing a truncated unit conversion. The error is small, but I think we should use the output in hartree and convert it, since the programs are doing their calculations in hartree to begin with."},"comment":{"url":"https://api.github.com/repos/cclib/cclib/issues/comments/212774007","html_url":"https://github.com/cclib/cclib/pull/210#issuecomment-212774007","issue_url":"https://api.github.com/repos/cclib/cclib/issues/210","id":212774007,"user":{"login":"langner","id":743698,"avatar_url":"https://avatars.githubusercontent.com/u/743698?v=3","gravatar_id":"","url":"https://api.github.com/users/langner","html_url":"https://github.com/langner","followers_url":"https://api.github.com/users/langner/followers","following_url":"https://api.github.com/users/langner/following{/other_user}","gists_url":"https://api.github.com/users/langner/gists{/gist_id}","starred_url":"https://api.github.com/users/langner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/langner/subscriptions","organizations_url":"https://api.github.com/users/langner/orgs","repos_url":"https://api.github.com/users/langner/repos","events_url":"https://api.github.com/users/langner/events{/privacy}","received_events_url":"https://api.github.com/users/langner/received_events","type":"User","site_admin":false},"created_at":"2016-04-21T07:03:36Z","updated_at":"2016-04-21T07:03:36Z","body":"I think this is relatively easy to get finished now, but I'm pushing back to 1.4.1"}}