{"action":"opened","issue":{"url":"https://api.github.com/repos/rpmuller/pyquante2/issues/1","labels_url":"https://api.github.com/repos/rpmuller/pyquante2/issues/1/labels{/name}","comments_url":"https://api.github.com/repos/rpmuller/pyquante2/issues/1/comments","events_url":"https://api.github.com/repos/rpmuller/pyquante2/issues/1/events","html_url":"https://github.com/rpmuller/pyquante2/issues/1","id":71026387,"number":1,"title":"How to manage multiple geometries?","user":{"login":"jvtrudel","id":5348548,"avatar_url":"https://avatars.githubusercontent.com/u/5348548?v=3","gravatar_id":"","url":"https://api.github.com/users/jvtrudel","html_url":"https://github.com/jvtrudel","followers_url":"https://api.github.com/users/jvtrudel/followers","following_url":"https://api.github.com/users/jvtrudel/following{/other_user}","gists_url":"https://api.github.com/users/jvtrudel/gists{/gist_id}","starred_url":"https://api.github.com/users/jvtrudel/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jvtrudel/subscriptions","organizations_url":"https://api.github.com/users/jvtrudel/orgs","repos_url":"https://api.github.com/users/jvtrudel/repos","events_url":"https://api.github.com/users/jvtrudel/events{/privacy}","received_events_url":"https://api.github.com/users/jvtrudel/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":0,"created_at":"2015-04-26T07:33:12Z","updated_at":"2015-04-26T07:33:12Z","closed_at":null,"body":"A lot of QuantumChemistry methods need to handle many geometries. But, as it is designed, pyquante2.geo.molecule can only be used with one geometry.\r\n\r\nMy question is: have you plan to extend geo.molecule?\r\n\r\nIt would be interesting to have an object geo.grid. From it, I will try to launch energy calculation in parallel with mpi4py. It can easily be done without any modification of piquant, but I think that for more complex applications, it would be interesting to have geo.grid embedded in geo.molecule and not the reverse.\r\n\r\nWhat do you think of that idea and which implication would it have on other components of the program?"}}