{"action":"created","issue":{"url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/192","repository_url":"https://api.github.com/repos/aiidateam/aiida-vasp","labels_url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/192/labels{/name}","comments_url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/192/comments","events_url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/192/events","html_url":"https://github.com/aiidateam/aiida-vasp/pull/192","id":347381177,"node_id":"MDExOlB1bGxSZXF1ZXN0MjA2MDE4NzM3","number":192,"title":"Workchains suggestions","user":{"login":"espenfl","id":16185242,"node_id":"MDQ6VXNlcjE2MTg1MjQy","avatar_url":"https://avatars1.githubusercontent.com/u/16185242?v=4","gravatar_id":"","url":"https://api.github.com/users/espenfl","html_url":"https://github.com/espenfl","followers_url":"https://api.github.com/users/espenfl/followers","following_url":"https://api.github.com/users/espenfl/following{/other_user}","gists_url":"https://api.github.com/users/espenfl/gists{/gist_id}","starred_url":"https://api.github.com/users/espenfl/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/espenfl/subscriptions","organizations_url":"https://api.github.com/users/espenfl/orgs","repos_url":"https://api.github.com/users/espenfl/repos","events_url":"https://api.github.com/users/espenfl/events{/privacy}","received_events_url":"https://api.github.com/users/espenfl/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2018-08-03T12:41:35Z","updated_at":"2018-08-07T15:20:59Z","closed_at":null,"author_association":"COLLABORATOR","pull_request":{"url":"https://api.github.com/repos/aiidateam/aiida-vasp/pulls/192","html_url":"https://github.com/aiidateam/aiida-vasp/pull/192","diff_url":"https://github.com/aiidateam/aiida-vasp/pull/192.diff","patch_url":"https://github.com/aiidateam/aiida-vasp/pull/192.patch"},"body":"**Please check the applicable boxes, thank you**:\r\n\r\nI, the author consider this PR\r\n - [ ] ready to be reviewed and merged (as soon as tests have passed)\r\n - [x] work in progress (early feedback welcome)\r\n \r\n## Interactions with issues / other PRs\r\n\r\nfixes:\r\n\r\nblocks:\r\n\r\nis blocked by:\r\n\r\nNone of the above but is still related to the following:\r\n\r\n## Description\r\nA small restructuring of the workchain/workflow is suggested to follow something like this:\r\n\r\n- RestartWorkChain should eventually be separated from the plugin and put into core. Handles trivial restarts etc. not related to the plugin that is used. Utilizes a calculation, not a workchain that is set in VaspWorkChain.\r\n- VaspWorkChain utilize RestartWorkChain and handles all VASP related error handlings, restarts etc. that lies at the software level.\r\n- VerifyWorkChain utlize VaspWorkChain (or any other) and should verify the results from VaspWorkChain by physical principles. E.g. sum rules, symmetry comparisons etc. etc and do corrections from there. Goal would be to detach this from VASP and the current suggestion tries that as much as possible.\r\n- RelaxWorkChain utilize VerifyWorkChain and handles basic relaxation. We need a relaxation workchain that is performing more sophisticated modifications of parameters, does a IBRION=2, followed by an IBRION=1 etc. Suggest that we rename this to BaseRelaxWorkChain and reserve the name to the master workchain for relaxation.\r\n- ConvergeWorkChain utilize VerifyWorkChain and handles convergence tests on the plane wave and k-point grid. Should be detached from VASP (should in principle work for most reciprocal spaced plane wave codes...i.e. VASP, Abinit, QE etc.) and the current implementation tries to do that.\r\n\r\nRemaining tasks:\r\n- [ ] add tests that utilize ConvergeWorkChain\r\n- [ ] create documentation and add test case for ConvergeWorkChain\r\n- [ ] create a master run file that performs ConvergeWorkChain - RelaxWorkChain - VerifyWorkChain - VaspWorkChain - etc. which is the typical workflow of an average VASP user.\r\n- [ ] consider to add more relative tests in ConvergeWorkChain\r\n- [ ] try to unify the terminology across the different workchains in order to establish that for the future\r\n- [ ] check that we handle the data nodes correctly (e.g. that we do create new nodes when they are modified and that data is not stored several times)\r\n- [ ] determine the location of the files, the folder structure\r\n- [ ] agree on where we use the workchain versus workflow terminology\r\n"},"comment":{"url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/comments/411095097","html_url":"https://github.com/aiidateam/aiida-vasp/pull/192#issuecomment-411095097","issue_url":"https://api.github.com/repos/aiidateam/aiida-vasp/issues/192","id":411095097,"node_id":"MDEyOklzc3VlQ29tbWVudDQxMTA5NTA5Nw==","user":{"login":"coveralls","id":2354108,"node_id":"MDQ6VXNlcjIzNTQxMDg=","avatar_url":"https://avatars1.githubusercontent.com/u/2354108?v=4","gravatar_id":"","url":"https://api.github.com/users/coveralls","html_url":"https://github.com/coveralls","followers_url":"https://api.github.com/users/coveralls/followers","following_url":"https://api.github.com/users/coveralls/following{/other_user}","gists_url":"https://api.github.com/users/coveralls/gists{/gist_id}","starred_url":"https://api.github.com/users/coveralls/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/coveralls/subscriptions","organizations_url":"https://api.github.com/users/coveralls/orgs","repos_url":"https://api.github.com/users/coveralls/repos","events_url":"https://api.github.com/users/coveralls/events{/privacy}","received_events_url":"https://api.github.com/users/coveralls/received_events","type":"User","site_admin":false},"created_at":"2018-08-07T15:20:59Z","updated_at":"2018-08-07T15:20:59Z","author_association":"NONE","body":"## Pull Request Test Coverage Report for [Build 720](https://coveralls.io/builds/18365878)\n\n* **0** of **0**   changed or added relevant lines in **0** files are covered.\n* No unchanged relevant lines lost coverage.\n* Overall coverage decreased (**-6.9%**) to **42.872%**\n\n---\n\n\n\n|  Totals | [![Coverage Status](https://coveralls.io/builds/18365878/badge)](https://coveralls.io/builds/18365878) |\n| :-- | --: |\n| Change from base [Build 718](https://coveralls.io/builds/18364734): |  -6.9% |\n| Covered Lines: | 2463 |\n| Relevant Lines: | 5745 |\n\n---\n##### 💛  - [Coveralls](https://coveralls.io)\n"}}
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