{"action":"created","issue":{"url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/13","repository_url":"https://api.github.com/repos/libAtoms/JuLIP.jl","labels_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/13/labels{/name}","comments_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/13/comments","events_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/13/events","html_url":"https://github.com/libAtoms/JuLIP.jl/issues/13","id":178553200,"number":13,"title":"`grad` and `gradient`","user":{"login":"cortner","id":7688515,"avatar_url":"https://avatars.githubusercontent.com/u/7688515?v=3","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},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":2,"created_at":"2016-09-22T08:44:10Z","updated_at":"2016-09-25T11:30:09Z","closed_at":null,"body":"Since making a `Potential` a calculator, JuLIP got confused about what `grad` means. It can mean either `- forces` or it can mean `evaluate_d * R/r`. I suggest to rename `-forces = gradient` and keep `grad = evaluate_d * R/r` (or similar usage)."},"comment":{"url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/comments/249416518","html_url":"https://github.com/libAtoms/JuLIP.jl/issues/13#issuecomment-249416518","issue_url":"https://api.github.com/repos/libAtoms/JuLIP.jl/issues/13","id":249416518,"user":{"login":"cortner","id":7688515,"avatar_url":"https://avatars.githubusercontent.com/u/7688515?v=3","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":"2016-09-25T11:30:09Z","updated_at":"2016-09-25T11:30:09Z","body":"I am now thinking to use gradient as the gradient with respect to all degrees of freedom, e.g., \r\n* for a fixed cell with no clamped atoms it would be just -forces\r\n* for a variable cell with no clamped atoms it would be [-forces; stress]\r\n\r\nDoes this seem natural to you? \r\n\r\nI am thinking to either completely remove the usage of gradient as - forces (without reference to which cell constraint used)  or renaming it to `negforces` or something similar."}}
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