{"action":"created","issue":{"url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/1168","repository_url":"https://api.github.com/repos/MDAnalysis/mdanalysis","labels_url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/1168/labels{/name}","comments_url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/1168/comments","events_url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/1168/events","html_url":"https://github.com/MDAnalysis/mdanalysis/issues/1168","id":201239734,"number":1168,"title":"Encore tests failing due to float precision","user":{"login":"richardjgowers","id":9249543,"avatar_url":"https://avatars.githubusercontent.com/u/9249543?v=3","gravatar_id":"","url":"https://api.github.com/users/richardjgowers","html_url":"https://github.com/richardjgowers","followers_url":"https://api.github.com/users/richardjgowers/followers","following_url":"https://api.github.com/users/richardjgowers/following{/other_user}","gists_url":"https://api.github.com/users/richardjgowers/gists{/gist_id}","starred_url":"https://api.github.com/users/richardjgowers/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/richardjgowers/subscriptions","organizations_url":"https://api.github.com/users/richardjgowers/orgs","repos_url":"https://api.github.com/users/richardjgowers/repos","events_url":"https://api.github.com/users/richardjgowers/events{/privacy}","received_events_url":"https://api.github.com/users/richardjgowers/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":{"login":"mtiberti","id":3448904,"avatar_url":"https://avatars.githubusercontent.com/u/3448904?v=3","gravatar_id":"","url":"https://api.github.com/users/mtiberti","html_url":"https://github.com/mtiberti","followers_url":"https://api.github.com/users/mtiberti/followers","following_url":"https://api.github.com/users/mtiberti/following{/other_user}","gists_url":"https://api.github.com/users/mtiberti/gists{/gist_id}","starred_url":"https://api.github.com/users/mtiberti/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mtiberti/subscriptions","organizations_url":"https://api.github.com/users/mtiberti/orgs","repos_url":"https://api.github.com/users/mtiberti/repos","events_url":"https://api.github.com/users/mtiberti/events{/privacy}","received_events_url":"https://api.github.com/users/mtiberti/received_events","type":"User","site_admin":false},"assignees":[{"login":"mtiberti","id":3448904,"avatar_url":"https://avatars.githubusercontent.com/u/3448904?v=3","gravatar_id":"","url":"https://api.github.com/users/mtiberti","html_url":"https://github.com/mtiberti","followers_url":"https://api.github.com/users/mtiberti/followers","following_url":"https://api.github.com/users/mtiberti/following{/other_user}","gists_url":"https://api.github.com/users/mtiberti/gists{/gist_id}","starred_url":"https://api.github.com/users/mtiberti/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mtiberti/subscriptions","organizations_url":"https://api.github.com/users/mtiberti/orgs","repos_url":"https://api.github.com/users/mtiberti/repos","events_url":"https://api.github.com/users/mtiberti/events{/privacy}","received_events_url":"https://api.github.com/users/mtiberti/received_events","type":"User","site_admin":false}],"milestone":null,"comments":16,"created_at":"2017-01-17T10:43:11Z","updated_at":"2017-01-19T13:15:05Z","closed_at":null,"body":"I'm mostly just going to steal @jbarnoud 's debugging work here, so we can talk about the failures in their own issue...\r\n\r\nThe value error seems unrelated to the numpy version, indeed. analysis.encore.cutils.PureRMSD expects float64_t coordinates but receives float ones. The first commit to fail the test is e356604 (see travis: https://travis-ci.org/MDAnalysis/mdanalysis/builds/192119548). The pull request (#1132) was passing the tests, but it got merged right after #1145 in 789a96c. The two pull requests are touching parts of ENCORE. My guess is that the MemoryReader is now working with float32 rather than float64 which breaks analysis.encore.cutils.PureRMSD. The simple solution would be to change analysis.encore.cutils.PureRMSD to use float32 instead of float64 but I would like to know what @kain88-de and @wouterboomsma think about it before changing this.\r\n\r\nAnd my 2c, is that regardless of what `MemoryReader` is storing/supplying, there should probably be a check and/or `np.asarray` call somewhere to avoid this."},"comment":{"url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/comments/273773233","html_url":"https://github.com/MDAnalysis/mdanalysis/issues/1168#issuecomment-273773233","issue_url":"https://api.github.com/repos/MDAnalysis/mdanalysis/issues/1168","id":273773233,"user":{"login":"kain88-de","id":4302678,"avatar_url":"https://avatars.githubusercontent.com/u/4302678?v=3","gravatar_id":"","url":"https://api.github.com/users/kain88-de","html_url":"https://github.com/kain88-de","followers_url":"https://api.github.com/users/kain88-de/followers","following_url":"https://api.github.com/users/kain88-de/following{/other_user}","gists_url":"https://api.github.com/users/kain88-de/gists{/gist_id}","starred_url":"https://api.github.com/users/kain88-de/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/kain88-de/subscriptions","organizations_url":"https://api.github.com/users/kain88-de/orgs","repos_url":"https://api.github.com/users/kain88-de/repos","events_url":"https://api.github.com/users/kain88-de/events{/privacy}","received_events_url":"https://api.github.com/users/kain88-de/received_events","type":"User","site_admin":false},"created_at":"2017-01-19T13:15:05Z","updated_at":"2017-01-19T13:15:05Z","body":"Thanks @miterbi\r\n\r\nAlso I'm for @jbarnoud solution to do a cast to float64 for now to fix the bug until we understand the numerical implications of using single precision. "}}
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