GitHub PullRequestEvent at 2014-09-25 16:03:12
Repository: RMG-database
Actor: connie
Payload: {"action":"closed","number":51,"pull_request":{"url":"https://api.github.com/repos/GreenGroup/RMG-database/pulls/51","id":20695320,"html_url":"https://github.com/GreenGroup/RMG-database/pull/51","diff_url":"https://github.com/GreenGroup/RMG-database/pull/51.diff","patch_url":"https://github.com/GreenGroup/RMG-database/pull/51.patch","issue_url":"https://api.github.com/repos/GreenGroup/RMG-database/issues/51","number":51,"state":"closed","locked":false,"title":"Corrected adjlists for USC-Mech-ii","user":{"login":"pierrelb","id":1234015,"avatar_url":"https://avatars.githubusercontent.com/u/1234015?v=2","gravatar_id":"","url":"https://api.github.com/users/pierrelb","html_url":"https://github.com/pierrelb","followers_url":"https://api.github.com/users/pierrelb/followers","following_url":"https://api.github.com/users/pierrelb/following{/other_user}","gists_url":"https://api.github.com/users/pierrelb/gists{/gist_id}","starred_url":"https://api.github.com/users/pierrelb/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/pierrelb/subscriptions","organizations_url":"https://api.github.com/users/pierrelb/orgs","repos_url":"https://api.github.com/users/pierrelb/repos","events_url":"https://api.github.com/users/pierrelb/events{/privacy}","received_events_url":"https://api.github.com/users/pierrelb/received_events","type":"User","site_admin":false},"body":"The changeTripletToSinglet method in rmgpy/molecule/molecule was used for the singlet radical cases. The method  changes the multiplicity to 1, but the adjlist still reports the atom as having 2 unpaired electrons (instead of a lone pair and an empty shell). I can't remember if this is what we want or if this should have been corrected.\r\n\r\nShould address 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