{"action":"created","issue":{"url":"https://api.github.com/repos/votca/xtp/issues/143","repository_url":"https://api.github.com/repos/votca/xtp","labels_url":"https://api.github.com/repos/votca/xtp/issues/143/labels{/name}","comments_url":"https://api.github.com/repos/votca/xtp/issues/143/comments","events_url":"https://api.github.com/repos/votca/xtp/issues/143/events","html_url":"https://github.com/votca/xtp/issues/143","id":346976649,"node_id":"MDU6SXNzdWUzNDY5NzY2NDk=","number":143,"title":"QMMM: nwchem - options","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":15,"created_at":"2018-08-02T11:46:53Z","updated_at":"2018-08-02T14:02:23Z","closed_at":null,"author_association":"NONE","body":"It seems that to be able to use nwchem with QMMM, the option\r\n\r\n    set bq background\r\n\r\nmust be present. However, if the option is missing, no error messages are printed and the program get stuck into a while loop (it seems). At least nwchem calculations fail since the molecule geometry is not written in the input file.\r\n\r\nA line checking if `_write_charges` is true would be necessary."},"comment":{"url":"https://api.github.com/repos/votca/xtp/issues/comments/409937089","html_url":"https://github.com/votca/xtp/issues/143#issuecomment-409937089","issue_url":"https://api.github.com/repos/votca/xtp/issues/143","id":409937089,"node_id":"MDEyOklzc3VlQ29tbWVudDQwOTkzNzA4OQ==","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},"created_at":"2018-08-02T14:02:23Z","updated_at":"2018-08-02T14:02:23Z","author_association":"NONE","body":"I think the partial charge reader for nwchem is outdated or I did not run my ab initio calculations correctly and I don't get the line expected by the parser ...."}}
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