{"action":"created","comment":{"url":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/pulls/comments/86341220","pull_request_review_id":7003752,"id":86341220,"diff_hunk":"@@ -612,9 +613,10 @@ subroutine dms_nasa(r1, q3, gradq)\n ath0 = 1.82400520401572996557d0\n costhe = -.24780227221366464506d0\n \n-ROH1 = R1(:,2) - R1(:,1)\n-ROH2 = R1(:,3) - R1(:,1)\n-RHH  = R1(:,2) - R1(:,3)\n+! MR: changed order of indexes to conform with what is now in pot_nasa and the array conventions of i-PI\n+ROH1 = R1(2,:) - R1(1,:)\n+ROH2 = R1(3,:) - R1(1,:)","path":"drivers/pes/pswater.f90","position":17,"original_position":17,"commit_id":"6fdadb50d11514e605f971c422c59cea27df7468","original_commit_id":"6fdadb50d11514e605f971c422c59cea27df7468","user":{"login":"mahrossi","id":6743106,"avatar_url":"https://avatars.githubusercontent.com/u/6743106?v=3","gravatar_id":"","url":"https://api.github.com/users/mahrossi","html_url":"https://github.com/mahrossi","followers_url":"https://api.github.com/users/mahrossi/followers","following_url":"https://api.github.com/users/mahrossi/following{/other_user}","gists_url":"https://api.github.com/users/mahrossi/gists{/gist_id}","starred_url":"https://api.github.com/users/mahrossi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mahrossi/subscriptions","organizations_url":"https://api.github.com/users/mahrossi/orgs","repos_url":"https://api.github.com/users/mahrossi/repos","events_url":"https://api.github.com/users/mahrossi/events{/privacy}","received_events_url":"https://api.github.com/users/mahrossi/received_events","type":"User","site_admin":false},"body":"Yes, this changed the result to the write one.","created_at":"2016-11-03T13:29:23Z","updated_at":"2016-11-03T13:29:23Z","html_url":"https://github.com/epfl-cosmo/i-pi-dev/pull/146#discussion_r86341220","pull_request_url":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/pulls/146","_links":{"self":{"href":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/pulls/comments/86341220"},"html":{"href":"https://github.com/epfl-cosmo/i-pi-dev/pull/146#discussion_r86341220"},"pull_request":{"href":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/pulls/146"}}},"pull_request":{"url":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/pulls/146","id":91161968,"html_url":"https://github.com/epfl-cosmo/i-pi-dev/pull/146","diff_url":"https://github.com/epfl-cosmo/i-pi-dev/pull/146.diff","patch_url":"https://github.com/epfl-cosmo/i-pi-dev/pull/146.patch","issue_url":"https://api.github.com/repos/epfl-cosmo/i-pi-dev/issues/146","number":146,"state":"open","locked":false,"title":"Dipole implementation in pswater potential for driver","user":{"login":"mahrossi","id":6743106,"avatar_url":"https://avatars.githubusercontent.com/u/6743106?v=3","gravatar_id":"","url":"https://api.github.com/users/mahrossi","html_url":"https://github.com/mahrossi","followers_url":"https://api.github.com/users/mahrossi/followers","following_url":"https://api.github.com/users/mahrossi/following{/other_user}","gists_url":"https://api.github.com/users/mahrossi/gists{/gist_id}","starred_url":"https://api.github.com/users/mahrossi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mahrossi/subscriptions","organizations_url":"https://api.github.com/users/mahrossi/orgs","repos_url":"https://api.github.com/users/mahrossi/repos","events_url":"https://api.github.com/users/mahrossi/events{/privacy}","received_events_url":"https://api.github.com/users/mahrossi/received_events","type":"User","site_admin":false},"body":"PSwater potential now can pass the dipole moment to i-PI as well (through the driver interface). I also updated the pswater example since the water molecule there was split on the boundary of the box, which produced really strange results. Hope it is a quick 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