{"action":"created","issue":{"url":"https://api.github.com/repos/steabert/molpy/issues/4","labels_url":"https://api.github.com/repos/steabert/molpy/issues/4/labels{/name}","comments_url":"https://api.github.com/repos/steabert/molpy/issues/4/comments","events_url":"https://api.github.com/repos/steabert/molpy/issues/4/events","html_url":"https://github.com/steabert/molpy/issues/4","id":126848522,"number":4,"title":"Spin densities?","user":{"login":"Jellby","id":7943459,"avatar_url":"https://avatars.githubusercontent.com/u/7943459?v=3","gravatar_id":"","url":"https://api.github.com/users/Jellby","html_url":"https://github.com/Jellby","followers_url":"https://api.github.com/users/Jellby/followers","following_url":"https://api.github.com/users/Jellby/following{/other_user}","gists_url":"https://api.github.com/users/Jellby/gists{/gist_id}","starred_url":"https://api.github.com/users/Jellby/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Jellby/subscriptions","organizations_url":"https://api.github.com/users/Jellby/orgs","repos_url":"https://api.github.com/users/Jellby/repos","events_url":"https://api.github.com/users/Jellby/events{/privacy}","received_events_url":"https://api.github.com/users/Jellby/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":1,"created_at":"2016-01-15T10:39:20Z","updated_at":"2016-01-19T08:40:39Z","closed_at":null,"body":"Can spin density orbitals be generated from the h5 file? Molcas generates SpdOrb files, but those have to be converted to something else for visualization.\r\n\r\nOr, for converting *Orb files to molden, since *Orb files don't have basis set, could one combine two input files (like orbitals from *Orb, basis from h5 or molden)?"},"comment":{"url":"https://api.github.com/repos/steabert/molpy/issues/comments/172776386","html_url":"https://github.com/steabert/molpy/issues/4#issuecomment-172776386","issue_url":"https://api.github.com/repos/steabert/molpy/issues/4","id":172776386,"user":{"login":"steabert","id":1499470,"avatar_url":"https://avatars.githubusercontent.com/u/1499470?v=3","gravatar_id":"","url":"https://api.github.com/users/steabert","html_url":"https://github.com/steabert","followers_url":"https://api.github.com/users/steabert/followers","following_url":"https://api.github.com/users/steabert/following{/other_user}","gists_url":"https://api.github.com/users/steabert/gists{/gist_id}","starred_url":"https://api.github.com/users/steabert/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/steabert/subscriptions","organizations_url":"https://api.github.com/users/steabert/orgs","repos_url":"https://api.github.com/users/steabert/repos","events_url":"https://api.github.com/users/steabert/events{/privacy}","received_events_url":"https://api.github.com/users/steabert/received_events","type":"User","site_admin":false},"created_at":"2016-01-19T08:40:39Z","updated_at":"2016-01-19T08:40:39Z","body":"The rasscf.h5 file already contains the SPINDENSITY_MATRIX dataset, so it would be fairly easy to generate orbitals from that.\r\n\r\nThe second options is more complicated, and I don't know if it is worth it. I realize it might be useful (especially with old *Orb files) but the main reason I want to avoid it is that it becomes more cumbersome to guarantee file consistency."}}