{"action":"closed","issue":{"url":"https://api.github.com/repos/cclib/cclib/issues/650","repository_url":"https://api.github.com/repos/cclib/cclib","labels_url":"https://api.github.com/repos/cclib/cclib/issues/650/labels{/name}","comments_url":"https://api.github.com/repos/cclib/cclib/issues/650/comments","events_url":"https://api.github.com/repos/cclib/cclib/issues/650/events","html_url":"https://github.com/cclib/cclib/issues/650","id":379460861,"node_id":"MDU6SXNzdWUzNzk0NjA4NjE=","number":650,"title":"orcaparser.py: \"ValueError: not enough values to unpack (expected 4, got 1)\"","user":{"login":"dudektria","id":37125,"node_id":"MDQ6VXNlcjM3MTI1","avatar_url":"https://avatars1.githubusercontent.com/u/37125?v=4","gravatar_id":"","url":"https://api.github.com/users/dudektria","html_url":"https://github.com/dudektria","followers_url":"https://api.github.com/users/dudektria/followers","following_url":"https://api.github.com/users/dudektria/following{/other_user}","gists_url":"https://api.github.com/users/dudektria/gists{/gist_id}","starred_url":"https://api.github.com/users/dudektria/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dudektria/subscriptions","organizations_url":"https://api.github.com/users/dudektria/orgs","repos_url":"https://api.github.com/users/dudektria/repos","events_url":"https://api.github.com/users/dudektria/events{/privacy}","received_events_url":"https://api.github.com/users/dudektria/received_events","type":"User","site_admin":false},"labels":[{"id":80441400,"node_id":"MDU6TGFiZWw4MDQ0MTQwMA==","url":"https://api.github.com/repos/cclib/cclib/labels/ORCA","name":"ORCA","color":"009800","default":false},{"id":80444932,"node_id":"MDU6TGFiZWw4MDQ0NDkzMg==","url":"https://api.github.com/repos/cclib/cclib/labels/regression","name":"regression","color":"e11d21","default":false}],"state":"closed","locked":false,"assignee":{"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},"assignees":[{"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}],"milestone":null,"comments":2,"created_at":"2018-11-10T20:57:17Z","updated_at":"2018-11-12T15:38:40Z","closed_at":"2018-11-12T15:38:40Z","author_association":"CONTRIBUTOR","body":"Hi, it's me again :)\r\n\r\nBoth of the following inputs run fine in ORCA:\r\n\r\n```\r\n% cat h2.inp \r\n! Opt\r\n\r\n*xyz 0 1\r\nH 0.0 0.0 0.0\r\nH 1.0 0.0 0.0\r\nend\r\n%pal\r\n nprocs 1\r\nend\r\n```\r\n```\r\n% cat h2_other.inp \r\n! Opt\r\n\r\n*xyz 0 1\r\nH 0.0 0.0 0.0\r\nH 1.0 0.0 0.0\r\n*\r\n%pal\r\n nprocs 1\r\nend\r\n```\r\n\r\nThe only difference is how the coordinates block ends: the first with `end`, the second with `*`. Even though `*` is shown in the ORCA manual, **both inputs work** ([inputs and outputs are attached][ins-and-outs.zip]) and finish with the same energy.\r\n\r\nIn fact, both calculations are essentially **identical**:\r\n\r\n```\r\n% grep \"FINAL SINGLE POINT ENERGY\" *out\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.100088862913\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.123630637764\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.125509217942\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.128725333376\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.128920981694\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.128928546128\r\nh2_other.out:FINAL SINGLE POINT ENERGY        -1.128928568092\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.100088862913\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.123630637764\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.125509217942\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.128725333376\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.128920981694\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.128928546128\r\nh2.out:FINAL SINGLE POINT ENERGY        -1.128928568092\r\n```\r\n\r\nBut while `ccget` reads one fine, it can't read the other:\r\n\r\n```\r\n% ccget scfenergies h2_other.out h2.out \r\nAttempting to read h2_other.out\r\nscfenergies\r\n[-29.93494156 -30.575546   -30.62666476 -30.71417957 -30.71950348\r\n -30.71970947 -30.71971001]\r\nAttempting to read h2.out\r\nTraceback (most recent call last):\r\n  File \"/usr/local/bin/ccget\", line 11, in <module>\r\n    load_entry_point('cclib', 'console_scripts', 'ccget')()\r\n  File \"/home/schneider/Dropbox/cclib/cclib/scripts/ccget.py\", line 165, in ccget\r\n    data = ccread(filename, **kwargs)\r\n  File \"/home/schneider/Dropbox/cclib/cclib/io/ccio.py\", line 175, in ccread\r\n    return log.parse()\r\n  File \"/home/schneider/Dropbox/cclib/cclib/parser/logfileparser.py\", line 318, in parse\r\n    self.extract(inputfile, line)\r\n  File \"/home/schneider/Dropbox/cclib/cclib/parser/orcaparser.py\", line 176, in extract\r\n    coords.append(splitter(line))\r\n  File \"/home/schneider/Dropbox/cclib/cclib/parser/orcaparser.py\", line 144, in splitter\r\n    atom, x, y, z = line.split()[:4]\r\nValueError: not enough values to unpack (expected 4, got 1)\r\n```\r\n\r\n[ins-and-outs.zip]: https://github.com/cclib/cclib/files/2568757/ins-and-outs.zip"}}
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