{"action":"created","issue":{"url":"https://api.github.com/repos/idaholab/moose/issues/5862","labels_url":"https://api.github.com/repos/idaholab/moose/issues/5862/labels{/name}","comments_url":"https://api.github.com/repos/idaholab/moose/issues/5862/comments","events_url":"https://api.github.com/repos/idaholab/moose/issues/5862/events","html_url":"https://github.com/idaholab/moose/issues/5862","id":113051889,"number":5862,"title":"Support for CALPHAD free energies with sublattice compositions","user":{"login":"dschwen","id":202302,"avatar_url":"https://avatars.githubusercontent.com/u/202302?v=3","gravatar_id":"","url":"https://api.github.com/users/dschwen","html_url":"https://github.com/dschwen","followers_url":"https://api.github.com/users/dschwen/followers","following_url":"https://api.github.com/users/dschwen/following{/other_user}","gists_url":"https://api.github.com/users/dschwen/gists{/gist_id}","starred_url":"https://api.github.com/users/dschwen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dschwen/subscriptions","organizations_url":"https://api.github.com/users/dschwen/orgs","repos_url":"https://api.github.com/users/dschwen/repos","events_url":"https://api.github.com/users/dschwen/events{/privacy}","received_events_url":"https://api.github.com/users/dschwen/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/idaholab/moose/labels/C:%20Modules","name":"C: Modules","color":"0052cc"}],"state":"open","locked":false,"assignee":{"login":"dschwen","id":202302,"avatar_url":"https://avatars.githubusercontent.com/u/202302?v=3","gravatar_id":"","url":"https://api.github.com/users/dschwen","html_url":"https://github.com/dschwen","followers_url":"https://api.github.com/users/dschwen/followers","following_url":"https://api.github.com/users/dschwen/following{/other_user}","gists_url":"https://api.github.com/users/dschwen/gists{/gist_id}","starred_url":"https://api.github.com/users/dschwen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dschwen/subscriptions","organizations_url":"https://api.github.com/users/dschwen/orgs","repos_url":"https://api.github.com/users/dschwen/repos","events_url":"https://api.github.com/users/dschwen/events{/privacy}","received_events_url":"https://api.github.com/users/dschwen/received_events","type":"User","site_admin":false},"milestone":null,"comments":1,"created_at":"2015-10-23T16:13:05Z","updated_at":"2015-10-23T16:57:20Z","closed_at":null,"body":"In #5787 a small code based on pycalphad was added to MOOSE. This code allows exporting free energy expressions from TDB files for use in MOOSE. CALPHAD uses the concept of _sublattice compositions_, whereas the phase field equations operate on the _total composition_ fields. Two problems need to be solved:\r\n\r\n* [ ] Constrained minimization of the free energy density with respect to the sublattice compositions\r\n* [ ] Calculate chemical potentials (i.e. derivatives of the free energy w.r.t. the total concentrations)"},"comment":{"url":"https://api.github.com/repos/idaholab/moose/issues/comments/150632465","html_url":"https://github.com/idaholab/moose/issues/5862#issuecomment-150632465","issue_url":"https://api.github.com/repos/idaholab/moose/issues/5862","id":150632465,"user":{"login":"richardotis","id":6405510,"avatar_url":"https://avatars.githubusercontent.com/u/6405510?v=3","gravatar_id":"","url":"https://api.github.com/users/richardotis","html_url":"https://github.com/richardotis","followers_url":"https://api.github.com/users/richardotis/followers","following_url":"https://api.github.com/users/richardotis/following{/other_user}","gists_url":"https://api.github.com/users/richardotis/gists{/gist_id}","starred_url":"https://api.github.com/users/richardotis/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/richardotis/subscriptions","organizations_url":"https://api.github.com/users/richardotis/orgs","repos_url":"https://api.github.com/users/richardotis/repos","events_url":"https://api.github.com/users/richardotis/events{/privacy}","received_events_url":"https://api.github.com/users/richardotis/received_events","type":"User","site_admin":false},"created_at":"2015-10-23T16:57:20Z","updated_at":"2015-10-23T16:57:20Z","body":"pycalphad already has both of those features but, as was discussed in the previous issue, you probably don't want to force the Python stack into high-performance compiled loops. I'd be happy to provide you detailed information on the numerical methods (there are some gotchas not yet published in the literature), but for deep integration I think you may be best going with OpenCalphad, a separate GPL Fortran project being developed by my colleague and friendly competitor @sundmanbo. It's similar in look-and-feel to classic Thermo-Calc, the implementation is high-quality and Prof. Sundman is very well-respected in the CALPHAD community. However I do notice there may be licensing issues with mixing GPL and LGPL code.\r\n\r\n(I do recommend sticking with pycalphad for #5787 though because pycalphad's TDB parser is a bit more robust in my experience.)"}}