{"action":"created","issue":{"url":"https://api.github.com/repos/votca/xtp/issues/148","repository_url":"https://api.github.com/repos/votca/xtp","labels_url":"https://api.github.com/repos/votca/xtp/issues/148/labels{/name}","comments_url":"https://api.github.com/repos/votca/xtp/issues/148/comments","events_url":"https://api.github.com/repos/votca/xtp/issues/148/events","html_url":"https://github.com/votca/xtp/issues/148","id":348264096,"node_id":"MDU6SXNzdWUzNDgyNjQwOTY=","number":148,"title":"iqm - error in job file","user":{"login":"mbarbry","id":14218658,"node_id":"MDQ6VXNlcjE0MjE4NjU4","avatar_url":"https://avatars2.githubusercontent.com/u/14218658?v=4","gravatar_id":"","url":"https://api.github.com/users/mbarbry","html_url":"https://github.com/mbarbry","followers_url":"https://api.github.com/users/mbarbry/followers","following_url":"https://api.github.com/users/mbarbry/following{/other_user}","gists_url":"https://api.github.com/users/mbarbry/gists{/gist_id}","starred_url":"https://api.github.com/users/mbarbry/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mbarbry/subscriptions","organizations_url":"https://api.github.com/users/mbarbry/orgs","repos_url":"https://api.github.com/users/mbarbry/repos","events_url":"https://api.github.com/users/mbarbry/events{/privacy}","received_events_url":"https://api.github.com/users/mbarbry/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2018-08-07T10:37:18Z","updated_at":"2018-08-07T11:55:10Z","closed_at":null,"author_association":"NONE","body":"There are some issues in the job_file for `iqm` calculators. It seems to not be written properly.\r\n\r\nFrom `idft` I was getting something like\r\n\r\n    <input>\r\n        <segment id=\"5\" type=\"segMethane\">5</segment>\r\n        <segment id=\"30\" type=\"segMethane\">30</segment>\r\n    </input>\r\n\r\nbut now I'm getting the following,\r\n\r\n    <input>\r\n        <segment id=\"93\" type=\"segMethane\">93</segment>\r\n        <segment>93</segment>\r\n    </input>\r\n\r\nI get then the following error,\r\n\r\n    terminate called after throwing an instance of 'std::runtime_error'\r\n    what():  attribute id not found\r\n\r\nFurthermore, as you can notice, the segments are the same in the case of `iqm` which does not make sense.\r\n\r\n"},"comment":{"url":"https://api.github.com/repos/votca/xtp/issues/comments/411030691","html_url":"https://github.com/votca/xtp/issues/148#issuecomment-411030691","issue_url":"https://api.github.com/repos/votca/xtp/issues/148","id":411030691,"node_id":"MDEyOklzc3VlQ29tbWVudDQxMTAzMDY5MQ==","user":{"login":"JensWehner","id":12139113,"node_id":"MDQ6VXNlcjEyMTM5MTEz","avatar_url":"https://avatars3.githubusercontent.com/u/12139113?v=4","gravatar_id":"","url":"https://api.github.com/users/JensWehner","html_url":"https://github.com/JensWehner","followers_url":"https://api.github.com/users/JensWehner/followers","following_url":"https://api.github.com/users/JensWehner/following{/other_user}","gists_url":"https://api.github.com/users/JensWehner/gists{/gist_id}","starred_url":"https://api.github.com/users/JensWehner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JensWehner/subscriptions","organizations_url":"https://api.github.com/users/JensWehner/orgs","repos_url":"https://api.github.com/users/JensWehner/repos","events_url":"https://api.github.com/users/JensWehner/events{/privacy}","received_events_url":"https://api.github.com/users/JensWehner/received_events","type":"User","site_admin":false},"created_at":"2018-08-07T11:55:10Z","updated_at":"2018-08-07T11:55:10Z","author_association":"MEMBER","body":"yeah it is not yet fully tested. "}}
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