{"action":"created","comment":{"url":"https://api.github.com/repos/psi4/psi4/pulls/comments/183774050","pull_request_review_id":114835927,"id":183774050,"diff_hunk":"@@ -225,35 +206,116 @@ def nbody_gufunc(func, method_string, **kwargs):\n     #    psioh = core.IOManager.shared_object()\n     #    psioh.set_specific_retention(97, True)\n \n-\n     bsse_str = bsse_type_list[0]\n     if len(bsse_type_list) >1:\n         bsse_str =  str(bsse_type_list)\n     core.print_out(\"\\n\\n\")\n     core.print_out(\"   ===> N-Body Interaction Abacus <===\\n\")\n     core.print_out(\"        BSSE Treatment:                     %s\\n\" % bsse_str)\n \n+    # Get compute list\n+    compute_dict = build_nbody_compute_list(bsse_type_list, max_nbody, max_frag)\n+\n+    # Build size and slices dictionaries\n+    fragment_size_dict = {frag: molecule.extract_subsets(frag).natom() for\n+                                           frag in range(1, max_frag+1)}\n+\n+    # Compute N-Body components\n+    e_dict, ptype_dict, int_dict = compute_nbody_components(func, method_string, molecule, compute_dict['all'], **kwargs)","path":"psi4/driver/driver_nbody.py","position":76,"original_position":76,"commit_id":"9dab3846f16b557d73c3fcd419c281ffffe9270b","original_commit_id":"9dab3846f16b557d73c3fcd419c281ffffe9270b","user":{"login":"dsirianni","id":7740690,"avatar_url":"https://avatars3.githubusercontent.com/u/7740690?v=4","gravatar_id":"","url":"https://api.github.com/users/dsirianni","html_url":"https://github.com/dsirianni","followers_url":"https://api.github.com/users/dsirianni/followers","following_url":"https://api.github.com/users/dsirianni/following{/other_user}","gists_url":"https://api.github.com/users/dsirianni/gists{/gist_id}","starred_url":"https://api.github.com/users/dsirianni/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dsirianni/subscriptions","organizations_url":"https://api.github.com/users/dsirianni/orgs","repos_url":"https://api.github.com/users/dsirianni/repos","events_url":"https://api.github.com/users/dsirianni/events{/privacy}","received_events_url":"https://api.github.com/users/dsirianni/received_events","type":"User","site_admin":false},"body":"To an extent, I believe that I had done that already for `build_nbody_compute_list()`; are you requesting similar data-structuring for the returned quantities of `compute_nbody_components()` and `assemble_nbody_components()`?  Should the arguments be `dict`-ified as well, for clarity? ","created_at":"2018-04-24T15:20:22Z","updated_at":"2018-04-24T15:20:42Z","html_url":"https://github.com/psi4/psi4/pull/975#discussion_r183774050","pull_request_url":"https://api.github.com/repos/psi4/psi4/pulls/975","author_association":"CONTRIBUTOR","_links":{"self":{"href":"https://api.github.com/repos/psi4/psi4/pulls/comments/183774050"},"html":{"href":"https://github.com/psi4/psi4/pull/975#discussion_r183774050"},"pull_request":{"href":"https://api.github.com/repos/psi4/psi4/pulls/975"}},"in_reply_to_id":183769717},"pull_request":{"url":"https://api.github.com/repos/psi4/psi4/pulls/975","id":183448398,"html_url":"https://github.com/psi4/psi4/pull/975","diff_url":"https://github.com/psi4/psi4/pull/975.diff","patch_url":"https://github.com/psi4/psi4/pull/975.patch","issue_url":"https://api.github.com/repos/psi4/psi4/issues/975","number":975,"state":"open","locked":false,"title":"N-Body driver refactor (fixes #885)","user":{"login":"dsirianni","id":7740690,"avatar_url":"https://avatars3.githubusercontent.com/u/7740690?v=4","gravatar_id":"","url":"https://api.github.com/users/dsirianni","html_url":"https://github.com/dsirianni","followers_url":"https://api.github.com/users/dsirianni/followers","following_url":"https://api.github.com/users/dsirianni/following{/other_user}","gists_url":"https://api.github.com/users/dsirianni/gists{/gist_id}","starred_url":"https://api.github.com/users/dsirianni/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dsirianni/subscriptions","organizations_url":"https://api.github.com/users/dsirianni/orgs","repos_url":"https://api.github.com/users/dsirianni/repos","events_url":"https://api.github.com/users/dsirianni/events{/privacy}","received_events_url":"https://api.github.com/users/dsirianni/received_events","type":"User","site_admin":false},"body":"## Description\r\nAddresses #885 by refactoring N-Body driver to three newly independent functions, driven by the existing `nbody_gufunc()`:\r\n- `build_nbody_compute_list()`: Builds list of all N-body computations to be performed\r\n- `compute_nbody_components()`: Performs given N-body computation(s), could be exploited as pleasantly parallel\r\n- `assemble_nbody_components()`: Stitches components back together into _bona fide_ N-body energies (currently standard behavior of N-body driver)\r\n\r\n## Todos\r\nNotable points that this PR has either accomplished or will accomplish.\r\n* **Developer Interest**\r\n  - Opportunity for \"pleasantly parallel\" N-body computations\r\n* **User-Facing for Release Notes**\r\n  - UI to N-Body driver unchanged\r\n  - Standard N-body calls, e.g., `energy(..., bsse_type='cp')` retain current functionality via `nbody_gufunc()`\r\n\r\n## Questions\r\n- [x] Docstring styleguide: For the new functions, should the docstrings be in NumPy format or should they look more like the docstring in `nbody_gufunc()` so that sphinxman can scrape them for the manual?\r\n\r\n## Checklist\r\n- [x] Tests added for any new features (existing tests sufficient)\r\n- [x] [All or relevant fraction of full tests run](http://psicode.org/psi4manual/master/build_planning.html#how-to-run-a-subset-of-tests)\r\n\r\n## Status\r\n- [x] Ready for review\r\n- [x] Ready for merge\r\n","created_at":"2018-04-23T14:13:54Z","updated_at":"2018-04-24T15:20:42Z","closed_at":null,"merged_at":null,"merge_commit_sha":"462b336b92e533c484d7e576b7663ed3310b48e1","assignee":null,"assignees":[],"requested_reviewers":[],"requested_teams":[],"labels":[],"milestone":null,"commits_url":"https://api.github.com/repos/psi4/psi4/pulls/975/commits","review_comments_url":"https://api.github.com/repos/psi4/psi4/pulls/975/comments","review_comment_url":"https://api.github.com/repos/psi4/psi4/pulls/comments{/number}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/975/comments","statuses_url":"https://api.github.com/repos/psi4/psi4/statuses/9dab3846f16b557d73c3fcd419c281ffffe9270b","head":{"label":"dsirianni:nbody_refactor","ref":"nbody_refactor","sha":"9dab3846f16b557d73c3fcd419c281ffffe9270b","user":{"login":"dsirianni","id":7740690,"avatar_url":"https://avatars3.githubusercontent.com/u/7740690?v=4","gravatar_id":"","url":"https://api.github.com/users/dsirianni","html_url":"https://github.com/dsirianni","followers_url":"https://api.github.com/users/dsirianni/followers","following_url":"https://api.github.com/users/dsirianni/following{/other_user}","gists_url":"https://api.github.com/users/dsirianni/gists{/gist_id}","starred_url":"https://api.github.com/users/dsirianni/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dsirianni/subscriptions","organizations_url":"https://api.github.com/users/dsirianni/orgs","repos_url":"https://api.github.com/users/dsirianni/repos","events_url":"https://api.github.com/users/dsirianni/events{/privacy}","received_events_url":"https://api.github.com/users/dsirianni/received_events","type":"User","site_admin":false},"repo":{"id":72879733,"name":"psi4","full_name":"dsirianni/psi4","owner":{"login":"dsirianni","id":7740690,"avatar_url":"https://avatars3.githubusercontent.com/u/7740690?v=4","gravatar_id":"","url":"https://api.github.com/users/dsirianni","html_url":"https://github.com/dsirianni","followers_url":"https://api.github.com/users/dsirianni/followers","following_url":"https://api.github.com/users/dsirianni/following{/other_user}","gists_url":"https://api.github.com/users/dsirianni/gists{/gist_id}","starred_url":"https://api.github.com/users/dsirianni/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dsirianni/subscriptions","organizations_url":"https://api.github.com/users/dsirianni/orgs","repos_url":"https://api.github.com/users/dsirianni/repos","events_url":"https://api.github.com/users/dsirianni/events{/privacy}","received_events_url":"https://api.github.com/users/dsirianni/received_events","type":"User","site_admin":false},"private":false,"html_url":"https://github.com/dsirianni/psi4","description":"Open-Source 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