{"action":"created","issue":{"url":"https://api.github.com/repos/cclib/cclib/issues/567","repository_url":"https://api.github.com/repos/cclib/cclib","labels_url":"https://api.github.com/repos/cclib/cclib/issues/567/labels{/name}","comments_url":"https://api.github.com/repos/cclib/cclib/issues/567/comments","events_url":"https://api.github.com/repos/cclib/cclib/issues/567/events","html_url":"https://github.com/cclib/cclib/pull/567","id":341606943,"node_id":"MDExOlB1bGxSZXF1ZXN0MjAxNzA0ODAz","number":567,"title":"Turbomole: Added functionality for sorting the inputs to Turbomole parser","user":{"login":"kunalsharma05","id":14278351,"node_id":"MDQ6VXNlcjE0Mjc4MzUx","avatar_url":"https://avatars2.githubusercontent.com/u/14278351?v=4","gravatar_id":"","url":"https://api.github.com/users/kunalsharma05","html_url":"https://github.com/kunalsharma05","followers_url":"https://api.github.com/users/kunalsharma05/followers","following_url":"https://api.github.com/users/kunalsharma05/following{/other_user}","gists_url":"https://api.github.com/users/kunalsharma05/gists{/gist_id}","starred_url":"https://api.github.com/users/kunalsharma05/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/kunalsharma05/subscriptions","organizations_url":"https://api.github.com/users/kunalsharma05/orgs","repos_url":"https://api.github.com/users/kunalsharma05/repos","events_url":"https://api.github.com/users/kunalsharma05/events{/privacy}","received_events_url":"https://api.github.com/users/kunalsharma05/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":1,"created_at":"2018-07-16T17:25:13Z","updated_at":"2018-07-17T15:02:30Z","closed_at":null,"author_association":"CONTRIBUTOR","pull_request":{"url":"https://api.github.com/repos/cclib/cclib/pulls/567","html_url":"https://github.com/cclib/cclib/pull/567","diff_url":"https://github.com/cclib/cclib/pull/567.diff","patch_url":"https://github.com/cclib/cclib/pull/567.patch"},"body":"The order for sorting the inputs looks something like this:\r\n```python\r\n    sorting_order = {\r\n        'basis' : 0,\r\n        'control' : 1,\r\n        'mos' : 2,\r\n        'alpha' : 3,\r\n        'beta' : 4,\r\n        'job.last' : 5,\r\n        'coord' : 6,\r\n        'gradient' : 7,\r\n        'aoforce' : 8,\r\n    }\r\n```"},"comment":{"url":"https://api.github.com/repos/cclib/cclib/issues/comments/405614580","html_url":"https://github.com/cclib/cclib/pull/567#issuecomment-405614580","issue_url":"https://api.github.com/repos/cclib/cclib/issues/567","id":405614580,"node_id":"MDEyOklzc3VlQ29tbWVudDQwNTYxNDU4MA==","user":{"login":"berquist","id":727571,"node_id":"MDQ6VXNlcjcyNzU3MQ==","avatar_url":"https://avatars2.githubusercontent.com/u/727571?v=4","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},"created_at":"2018-07-17T15:02:30Z","updated_at":"2018-07-17T15:02:30Z","author_association":"MEMBER","body":"Ok, now this happens, which makes a lot more sense to me. I know this doesn't happen for Molpro because there are triggers in both files.\r\n```\r\n$ ccget --verbose --list job.last control basis coord energy mos statistics \r\nAttempting to read job.last\r\nIdentified logfile to be in Turbomole format\r\n[Turbomole job.last WARNING] Attribute atomcoords changed value ([] -> [[-1.42441979549698, -3.7725043365061e-05, -0.23660895310213872], [-0.8988161976787694, -3.8799273103188e-05, 1.092692450551379], [0.4904618018011955, -3.947661993314e-05, 1.3207849314567357], [1.424419800788752, -3.7714459820843e-05, 0.23660895310213872], [0.8988161976787694, -3.8793981331079005e-05, -1.092692450551379], [-1.5897676498375695, -5.799782231464e-05, 1.9539105333108941], [0.874014810118434, -5.2579047675024e-05, 2.3572561610518576], [1.5897676286704812, -5.7976655226204005e-05, -1.9539105491862105], [2.890209400608588, -6.9412174753753e-05, 0.5369996407258266], [3.9015708275813177, 0.00017535345237593302, -0.36436857226200126], [3.7273846131301, 0.00048809718401783303, -1.452823705090136], [3.137403591295802, -0.000348928869323242, 1.6160099287336924], [4.954965731767726, 9.1166649893852e-05, -0.03939893671857988], [-2.89020940590036, -6.9417466525862e-05, -0.5369996407258266], [-3.137403591295802, -0.000348960619955896, -1.6160099340254646], [-3.9015708275813177, 0.000175364035920151, 0.36436857226200126], [-3.727384602546555, 0.000488134226422596, 1.452823705090136], [-4.954965731767726, 9.1171941665961e-05, 0.0393989473021241], [-0.49046180709296755, -3.9481911705249006e-05, -1.3207849314567357], [-0.874014762492485, -5.2531421726043006e-05, -2.357256176927174]])\r\ncclib can parse the following attributes from job.last:\r\n  atomcoords\r\n  atomnos\r\n  metadata\r\nAttempting to read control\r\nAttempting to use fallback mechanism to read file\r\nCannot figure out the format of 'control'\r\nReport this to the cclib development team if you think it is an error.\r\n\r\nUsage:  ccget <attribute> [<attribute>] <compchemlogfile> [<compchemlogfile>]\r\nTry     ccget --help for more information\r\n```\r\nI am ok with this current ccget behavior if everyone else is, because it's more important that ccopen and ccread work properly."}}
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