{"payload":{"feedbackUrl":"https://github.com/orgs/community/discussions/53140","repo":{"id":575369815,"defaultBranch":"main","name":"cde","ownerLogin":"HabershonLab","currentUserCanPush":false,"isFork":false,"isEmpty":false,"createdAt":"2022-12-07T11:06:51.000Z","ownerAvatar":"https://avatars.githubusercontent.com/u/113524951?v=4","public":true,"private":false,"isOrgOwned":true},"refInfo":{"name":"","listCacheKey":"v0:1705490475.0","currentOid":""},"activityList":{"items":[{"before":"56e8c808d0e49005eff49efb4f96f97a7d39b06c","after":"ac632896a99b284d96eb6bfb66bf48068acac209","ref":"refs/heads/main","pushedAt":"2024-01-17T10:58:59.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Fixed gfortran seeding again","shortMessageHtmlLink":"Fixed gfortran seeding again"}},{"before":"e5c8dfb7d6463156206c9e0c21283e18e3cc833c","after":"56e8c808d0e49005eff49efb4f96f97a7d39b06c","ref":"refs/heads/main","pushedAt":"2024-01-17T10:55:35.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Fixed random seed type mismatch in gfortran compilation","shortMessageHtmlLink":"Fixed random seed type mismatch in gfortran compilation"}},{"before":"6ff939817769fc4da20f82baafd2d92f4a47e211","after":"e5c8dfb7d6463156206c9e0c21283e18e3cc833c","ref":"refs/heads/main","pushedAt":"2024-01-16T17:48:31.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Updated RNG to be properly reproducible.\n\nWhen running simulations with `ranseed` defined, different random numbers were being generated with each run. This was due to underseeding of the RNG, which has been fixed by feeding the user-defined seed into a simpler RNG, which fills out the seed array for the Fortran intrinsic RNG.","shortMessageHtmlLink":"Updated RNG to be properly reproducible."}},{"before":"425cb78ca4c2b7416a3ec87c17f2d99da78ab307","after":"6ff939817769fc4da20f82baafd2d92f4a47e211","ref":"refs/heads/main","pushedAt":"2023-11-23T14:41:22.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Removed static compilation as the default\n\nStatic compilation of binaries linking to OpenMP is no longer supported and will not work on newer versions of `gfortran`.\n\nStatic compilaiton is being left as an option, but releases will now move to using the dynamically compiled executable.","shortMessageHtmlLink":"Removed static compilation as the default"}},{"before":"c5012182edab1c0c0222e8f62f4782470408f0af","after":"425cb78ca4c2b7416a3ec87c17f2d99da78ab307","ref":"refs/heads/main","pushedAt":"2023-11-23T12:00:52.000Z","pushType":"pr_merge","commitsCount":2,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Merge pull request #3 from HabershonLab/dev\n\nFixed multi-rxn SE-GDS with StripInactiveMols","shortMessageHtmlLink":"Merge pull request #3 from HabershonLab/dev"}},{"before":"676049f81bff10f0d89b5e4aee53d3d94c664477","after":"f345ae6f97ec5363f853b440aeaf52c824f49d41","ref":"refs/heads/dev","pushedAt":"2023-11-23T11:52:09.000Z","pushType":"push","commitsCount":5,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Fixed multi-rxn SE-GDS with StripInactiveMols","shortMessageHtmlLink":"Fixed multi-rxn SE-GDS with StripInactiveMols"}},{"before":"049cd0d2da73a0c5bb340ebdb9a78e35348fe49a","after":"c5012182edab1c0c0222e8f62f4782470408f0af","ref":"refs/heads/main","pushedAt":"2023-11-13T17:17:45.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Updated Makefile for parallel compilation","shortMessageHtmlLink":"Updated Makefile for parallel compilation"}},{"before":"57e5393e34d923ceef29e9cebb92b8c6b88225bc","after":"049cd0d2da73a0c5bb340ebdb9a78e35348fe49a","ref":"refs/heads/main","pushedAt":"2023-11-03T14:17:03.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Added static compilation option to Makefile","shortMessageHtmlLink":"Added static compilation option to Makefile"}},{"before":"bdb6db88f42be0359de60bd7d3b2deac7f9b8d26","after":"57e5393e34d923ceef29e9cebb92b8c6b88225bc","ref":"refs/heads/main","pushedAt":"2023-10-18T12:47:55.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Removed reactant optimisation from `GraphToCoords_BD`\n\nSelected reactants now use their input positions when generation reactions, rather than also undergoing a GRP + AbInitio optimisation to reposition them.","shortMessageHtmlLink":"Removed reactant optimisation from GraphToCoords_BD
"}},{"before":"e3db8cd44ff497532c817f00bd80789fd7d1eea2","after":"bdb6db88f42be0359de60bd7d3b2deac7f9b8d26","ref":"refs/heads/main","pushedAt":"2023-07-10T11:01:28.000Z","pushType":"pr_merge","commitsCount":6,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Merge pull request #2 from HabershonLab/dev\n\nMore AbInitio error handling fixes.","shortMessageHtmlLink":"Merge pull request #2 from HabershonLab/dev"}},{"before":"d941a584024d009064f3b8dbbfddfd41c5fd3fc0","after":"676049f81bff10f0d89b5e4aee53d3d94c664477","ref":"refs/heads/dev","pushedAt":"2023-07-10T10:59:55.000Z","pushType":"push","commitsCount":7,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Merge branch 'main' of https://github.com/HabershonLab/cde into dev","shortMessageHtmlLink":"Merge branch 'main' of https://github.com/HabershonLab/cde into dev"}},{"before":null,"after":"d941a584024d009064f3b8dbbfddfd41c5fd3fc0","ref":"refs/heads/dev","pushedAt":"2023-07-10T10:43:44.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Added proper AbInitio failure handling to GraphsToCoords_BD.","shortMessageHtmlLink":"Added proper AbInitio failure handling to GraphsToCoords_BD."}},{"before":"833314f361adef61a275d8e25e2f7da9969a37bf","after":null,"ref":"refs/heads/change_orca_error_handling","pushedAt":"2023-07-07T16:13:17.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"}},{"before":"d7b1ac915fa3723bae7155c5462fe3bcdd387514","after":"e3db8cd44ff497532c817f00bd80789fd7d1eea2","ref":"refs/heads/main","pushedAt":"2023-07-07T16:13:05.000Z","pushType":"pr_merge","commitsCount":6,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Merge pull request #1 from HabershonLab:change_orca_error_handling\n\nImprove error handling of Ab Initio calculations","shortMessageHtmlLink":"Merge pull request #1 from HabershonLab:change_orca_error_handling"}},{"before":"6e06592f7adea264152978b1eb9801bc3b810d19","after":"833314f361adef61a275d8e25e2f7da9969a37bf","ref":"refs/heads/change_orca_error_handling","pushedAt":"2023-07-07T16:11:42.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Fixed indentation.","shortMessageHtmlLink":"Fixed indentation."}},{"before":"bb0f117c08f068a28da376484c58bcd2a31d1a38","after":"3a6cef4128fe67e3f389a23469acdf820bb5a989","ref":"refs/heads/docs-dev","pushedAt":"2023-07-07T15:55:35.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"1st docs pass on globaldata.","shortMessageHtmlLink":"1st docs pass on globaldata."}},{"before":null,"after":"6e06592f7adea264152978b1eb9801bc3b810d19","ref":"refs/heads/change_orca_error_handling","pushedAt":"2023-07-07T15:16:58.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"RastislavTuranyi","name":"Rastislav Turanyi","path":"/RastislavTuranyi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/78977041?s=80&v=4"},"commit":{"message":"Add abinitio error handling to rpath.f90","shortMessageHtmlLink":"Add abinitio error handling to rpath.f90"}},{"before":"5ffdb47714d58c12f85a9cc2b66eee7657f2fff3","after":"bb0f117c08f068a28da376484c58bcd2a31d1a38","ref":"refs/heads/docs-dev","pushedAt":"2023-07-05T16:15:52.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Completed docs pass of constants and functions.","shortMessageHtmlLink":"Completed docs pass of constants and functions."}},{"before":"1d2977444b7321e3701beb44f8541a5975aebee1","after":"d7b1ac915fa3723bae7155c5462fe3bcdd387514","ref":"refs/heads/main","pushedAt":"2023-07-05T15:04:24.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Updated Tutorial 6 with documentation for new parameters.","shortMessageHtmlLink":"Updated Tutorial 6 with documentation for new parameters."}},{"before":"a9ca01798e54e3d6893301683f809e6de3453ecd","after":"1d2977444b7321e3701beb44f8541a5975aebee1","ref":"refs/heads/main","pushedAt":"2023-07-05T14:17:44.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Added GRP optimisation for stripped reactants in RunBreakdown.","shortMessageHtmlLink":"Added GRP optimisation for stripped reactants in RunBreakdown."}},{"before":"1e46a5c955c9349862b26f81a74519a709488be7","after":"5ffdb47714d58c12f85a9cc2b66eee7657f2fff3","ref":"refs/heads/docs-dev","pushedAt":"2023-07-05T13:15:50.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Initial documentation reorganisation.","shortMessageHtmlLink":"Initial documentation reorganisation."}},{"before":"a9ca01798e54e3d6893301683f809e6de3453ecd","after":"1e46a5c955c9349862b26f81a74519a709488be7","ref":"refs/heads/docs-dev","pushedAt":"2023-07-05T10:25:46.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Removed old docs","shortMessageHtmlLink":"Removed old docs"}},{"before":null,"after":"a9ca01798e54e3d6893301683f809e6de3453ecd","ref":"refs/heads/docs-dev","pushedAt":"2023-07-05T10:25:34.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Updated Tutorial 1 input and documentation to be consistent and functional.","shortMessageHtmlLink":"Updated Tutorial 1 input and documentation to be consistent and funct…"}},{"before":"f69683143c291688af5cd6a1bb8364440b06153f","after":"a9ca01798e54e3d6893301683f809e6de3453ecd","ref":"refs/heads/main","pushedAt":"2023-07-05T10:00:54.000Z","pushType":"push","commitsCount":3,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Updated Tutorial 1 input and documentation to be consistent and functional.","shortMessageHtmlLink":"Updated Tutorial 1 input and documentation to be consistent and funct…"}},{"before":"720a7298ffffc7160c9461d82b0e78fb45970939","after":"f69683143c291688af5cd6a1bb8364440b06153f","ref":"refs/heads/main","pushedAt":"2023-07-05T08:54:53.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Added default compiler to makefile.\n\nDefault compiler is gfortran. To set a new compiler, provide it from the `FC` environment variable, e.g. `FC=ifort make`","shortMessageHtmlLink":"Added default compiler to makefile."}},{"before":"8256a7691a230f204c273c4e48b9fc30e95e0581","after":"720a7298ffffc7160c9461d82b0e78fb45970939","ref":"refs/heads/main","pushedAt":"2023-07-04T15:33:01.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Made sure ORCA crash stops CDE run.","shortMessageHtmlLink":"Made sure ORCA crash stops CDE run."}},{"before":"dd96a7a233e3873123df94b7d55a0baa4c89dcd1","after":"8256a7691a230f204c273c4e48b9fc30e95e0581","ref":"refs/heads/main","pushedAt":"2023-07-04T14:59:55.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Fixed gfortran compilation.","shortMessageHtmlLink":"Fixed gfortran compilation."}},{"before":"b5f5064d3b0aed572780ec029172a1d24f042966","after":"dd96a7a233e3873123df94b7d55a0baa4c89dcd1","ref":"refs/heads/main","pushedAt":"2023-07-04T14:31:59.000Z","pushType":"push","commitsCount":11,"pusher":{"login":"joegilkes","name":"Joe Gilkes","path":"/joegilkes","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/53342420?s=80&v=4"},"commit":{"message":"Added separate calctype for interpolation.","shortMessageHtmlLink":"Added separate calctype for interpolation."}}],"hasNextPage":false,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAD4elHIAA","startCursor":null,"endCursor":null}},"title":"Activity · HabershonLab/cde"}