{"action":"created","issue":{"url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/99","repository_url":"https://api.github.com/repos/libAtoms/JuLIP.jl","labels_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/99/labels{/name}","comments_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/99/comments","events_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/99/events","html_url":"https://github.com/libAtoms/JuLIP.jl/issues/99","id":325369963,"number":99,"title":"Inconsistent energy and forces on conversion from ASEAtoms to Atoms","user":{"login":"jameskermode","id":1049932,"avatar_url":"https://avatars1.githubusercontent.com/u/1049932?v=4","gravatar_id":"","url":"https://api.github.com/users/jameskermode","html_url":"https://github.com/jameskermode","followers_url":"https://api.github.com/users/jameskermode/followers","following_url":"https://api.github.com/users/jameskermode/following{/other_user}","gists_url":"https://api.github.com/users/jameskermode/gists{/gist_id}","starred_url":"https://api.github.com/users/jameskermode/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jameskermode/subscriptions","organizations_url":"https://api.github.com/users/jameskermode/orgs","repos_url":"https://api.github.com/users/jameskermode/repos","events_url":"https://api.github.com/users/jameskermode/events{/privacy}","received_events_url":"https://api.github.com/users/jameskermode/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":17,"created_at":"2018-05-22T16:23:28Z","updated_at":"2018-05-24T12:37:45Z","closed_at":"2018-05-23T08:01:18Z","author_association":"MEMBER","body":"Consider the script\r\n\r\n```julia\r\nusing JuLIP\r\nimport ASE\r\n\r\nat0 = ASE.read(\"in1.xyz\")\r\nat1 = Atoms(at0)\r\n\r\nset_constraint!(at0, FixedCell(at0))\r\nset_constraint!(at1, FixedCell(at1))\r\n\r\nsw = StillingerWeber()\r\n\r\n@show norm(positions(at0) - positions(at1))\r\n@show norm(cell(at0) - cell(at1))\r\n\r\n@show energy(sw, at0) - energy(sw, at1)\r\n@show norm(forces(sw, at0) - forces(sw, at1))\r\n```\r\n\r\nOutput is\r\n```\r\nnorm(positions(at0) - positions(at1)) = 0.0\r\nnorm(cell(at0) - cell(at1)) = 0.0\r\nenergy(sw, at0) - energy(sw, at1) = 1.0428900716501062\r\nnorm(forces(sw, at0) - forces(sw, at1)) = 9.507177398733772\r\n```\r\n\r\ni.e. positions and cell match but not computed quantities. The forces and energy of the `ASEAtoms` are the correct ones, those on the converted `Atoms` are wrong.\r\n\r\nAm I doing something incorrect or is this a bug?"},"comment":{"url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/comments/391699028","html_url":"https://github.com/libAtoms/JuLIP.jl/issues/99#issuecomment-391699028","issue_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/99","id":391699028,"user":{"login":"cortner","id":7688515,"avatar_url":"https://avatars0.githubusercontent.com/u/7688515?v=4","gravatar_id":"","url":"https://api.github.com/users/cortner","html_url":"https://github.com/cortner","followers_url":"https://api.github.com/users/cortner/followers","following_url":"https://api.github.com/users/cortner/following{/other_user}","gists_url":"https://api.github.com/users/cortner/gists{/gist_id}","starred_url":"https://api.github.com/users/cortner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cortner/subscriptions","organizations_url":"https://api.github.com/users/cortner/orgs","repos_url":"https://api.github.com/users/cortner/repos","events_url":"https://api.github.com/users/cortner/events{/privacy}","received_events_url":"https://api.github.com/users/cortner/received_events","type":"User","site_admin":false},"created_at":"2018-05-24T12:37:45Z","updated_at":"2018-05-24T12:37:45Z","author_association":"COLLABORATOR","body":"`Neighbourlists.jl`"}}
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