{"payload":{"feedbackUrl":"https://github.com/orgs/community/discussions/53140","repo":{"id":695976102,"defaultBranch":"main","name":"StableNetGuardOwl","ownerLogin":"Exscientia","currentUserCanPush":false,"isFork":false,"isEmpty":false,"createdAt":"2023-09-24T19:18:02.000Z","ownerAvatar":"https://avatars.githubusercontent.com/u/43757202?v=4","public":true,"private":false,"isOrgOwned":true},"refInfo":{"name":"","listCacheKey":"v0:1717954962.0","currentOid":""},"activityList":{"items":[{"before":"be538dc162526091e9dfe34fdffc43ebe52cd2e5","after":"71f8a52bf79a667503b03543d35b1e5c2207f9bd","ref":"refs/heads/main","pushedAt":"2024-06-17T13:28:04.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Create physics_ml_exs.yaml","shortMessageHtmlLink":"Create physics_ml_exs.yaml"}},{"before":null,"after":"ad230698b27c519af8a4f89a48c91c5bb12e179a","ref":"refs/heads/add_orca_bond_stretch_data","pushedAt":"2024-06-09T17:42:42.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"},"commit":{"message":"chore: Refactor StabilityTest class and update temperature calculation in protocols.py (#29)","shortMessageHtmlLink":"chore: Refactor StabilityTest class and update temperature calculatio…"}},{"before":"9cf8fd488b16553c01d4e4ede4a1c04f464a492d","after":null,"ref":"refs/heads/ref-yaml","pushedAt":"2024-06-08T12:18:24.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"2d727b11830cf055f0798aefd1c8767d4e2fb14e","after":"be538dc162526091e9dfe34fdffc43ebe52cd2e5","ref":"refs/heads/main","pushedAt":"2024-06-08T12:18:24.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"update smiles strings (#36)","shortMessageHtmlLink":"update smiles strings (#36)"}},{"before":null,"after":"9cf8fd488b16553c01d4e4ede4a1c04f464a492d","ref":"refs/heads/ref-yaml","pushedAt":"2024-06-08T12:17:07.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"update smiles strings","shortMessageHtmlLink":"update smiles strings"}},{"before":"a7484e844e91359765e397db30a5b83657526d30","after":null,"ref":"refs/heads/ref-bugfix","pushedAt":"2024-06-08T11:35:31.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"31f18ad8c3b76d14811ab4e46fc1414dee0ca3f0","after":"2d727b11830cf055f0798aefd1c8767d4e2fb14e","ref":"refs/heads/main","pushedAt":"2024-06-08T11:35:31.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"bugfix (#35)","shortMessageHtmlLink":"bugfix (#35)"}},{"before":null,"after":"a7484e844e91359765e397db30a5b83657526d30","ref":"refs/heads/ref-bugfix","pushedAt":"2024-06-08T11:30:13.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"bugfix","shortMessageHtmlLink":"bugfix"}},{"before":null,"after":"d58601c8c97c824e3f7be3493c5f7da0df08aed2","ref":"refs/heads/ref-fix","pushedAt":"2024-06-07T12:05:51.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"typo fix","shortMessageHtmlLink":"typo fix"}},{"before":"138e3526304ac86c56765f5d20cc99099039128a","after":null,"ref":"refs/heads/ref-fix","pushedAt":"2024-06-07T11:57:36.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"652a5bd48c6b0004e09892cb10c61c4dc3864f02","after":"31f18ad8c3b76d14811ab4e46fc1414dee0ca3f0","ref":"refs/heads/main","pushedAt":"2024-06-07T11:57:35.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Add pretrained MACE (#34)\n\n* adding mace checkpoint\r\n\r\n* update path\r\n\r\n---------\r\n\r\nCo-authored-by: wiederm ","shortMessageHtmlLink":"Add pretrained MACE (#34)"}},{"before":"92a3cbd0f0561d8fea90720ead90099b11495fb8","after":"138e3526304ac86c56765f5d20cc99099039128a","ref":"refs/heads/ref-fix","pushedAt":"2024-06-07T11:56:21.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"update path","shortMessageHtmlLink":"update path"}},{"before":"652a5bd48c6b0004e09892cb10c61c4dc3864f02","after":"92a3cbd0f0561d8fea90720ead90099b11495fb8","ref":"refs/heads/ref-fix","pushedAt":"2024-06-07T11:53:06.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"adding mace checkpoint","shortMessageHtmlLink":"adding mace checkpoint"}},{"before":null,"after":"652a5bd48c6b0004e09892cb10c61c4dc3864f02","ref":"refs/heads/ref-fix","pushedAt":"2024-06-07T11:49:34.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml (#33)\n\n* Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml (#33)"}},{"before":"abe091f0c073198e34943c85bed6cc8d5981bbf2","after":null,"ref":"refs/heads/wiederm-patch-1","pushedAt":"2024-06-07T10:48:35.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"ad230698b27c519af8a4f89a48c91c5bb12e179a","after":"652a5bd48c6b0004e09892cb10c61c4dc3864f02","ref":"refs/heads/main","pushedAt":"2024-06-07T10:48:34.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml (#33)\n\n* Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml (#33)"}},{"before":"bab2a5156efefd7e0fbb552f41afafe4c9d6a49d","after":"abe091f0c073198e34943c85bed6cc8d5981bbf2","ref":"refs/heads/wiederm-patch-1","pushedAt":"2024-06-07T10:47:46.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml"}},{"before":"0a0cc2f2818e67cf940f584bd648b3faac8c33e2","after":"bab2a5156efefd7e0fbb552f41afafe4c9d6a49d","ref":"refs/heads/wiederm-patch-1","pushedAt":"2024-06-07T10:36:55.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml"}},{"before":"eb56d605232fb2a17a4807618dc3f947c1cce026","after":"0a0cc2f2818e67cf940f584bd648b3faac8c33e2","ref":"refs/heads/wiederm-patch-1","pushedAt":"2024-06-07T10:33:35.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml"}},{"before":null,"after":"eb56d605232fb2a17a4807618dc3f947c1cce026","ref":"refs/heads/wiederm-patch-1","pushedAt":"2024-06-07T10:26:35.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Update CI.yaml","shortMessageHtmlLink":"Update CI.yaml"}},{"before":"e94f604ebf8987af5ba96470300c4ec24b8cc459","after":null,"ref":"refs/heads/exs-physicsml","pushedAt":"2024-06-06T10:41:26.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"}},{"before":"c0463a3f50e6131456705de81e4ca8745d18f316","after":null,"ref":"refs/heads/bugfix","pushedAt":"2024-06-05T14:43:49.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"40b7065c63f2d06187893a9f15004b3b5b87d849","after":"ad230698b27c519af8a4f89a48c91c5bb12e179a","ref":"refs/heads/main","pushedAt":"2024-06-05T14:43:48.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"chore: Refactor StabilityTest class and update temperature calculation in protocols.py (#29)","shortMessageHtmlLink":"chore: Refactor StabilityTest class and update temperature calculatio…"}},{"before":null,"after":"c0463a3f50e6131456705de81e4ca8745d18f316","ref":"refs/heads/bugfix","pushedAt":"2024-06-05T14:42:57.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"chore: Refactor StabilityTest class and update temperature calculation in protocols.py","shortMessageHtmlLink":"chore: Refactor StabilityTest class and update temperature calculatio…"}},{"before":"74ba1101cc071b994556938fde801ee13b80ee32","after":null,"ref":"refs/heads/physics-ml","pushedAt":"2024-06-05T14:21:55.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"}},{"before":"c6360977425f9e5374214a142fcedbf2266ee9b6","after":"40b7065c63f2d06187893a9f15004b3b5b87d849","ref":"refs/heads/main","pushedAt":"2024-06-05T14:21:54.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"wiederm","name":"Marcus Wieder","path":"/wiederm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/31651017?s=80&v=4"},"commit":{"message":"Integrating physics-ml potentials (#27)\n\n* Remove unused implementation parameter in YAML files and potential factory class\r\n\r\n* Refactor potential initialization code\r\n\r\n* Refactor test functions to use PotentialFactory\r\n\r\n* Refactor test functions to use parameterized inputs\r\n\r\n* allow multiple potentials\r\n\r\n* Fix potential typo and update physicsml-model configuration\r\n\r\n* tests are passing locally\r\n\r\n* add pretrained mace\r\n\r\n* adopt names\r\n\r\n* refactor\r\n\r\n* Refactor potential initialization code and update YAML files\r\n\r\n* update yaml\r\n\r\n* update name\r\n\r\n* update path\r\n\r\n* update dicsstring\r\n\r\n* add docs\r\n\r\n* add type hint\r\n\r\n* Update README.md\r\n\r\n* Update README.md\r\n\r\n* Update README.md\r\n\r\n* Update setup.py\r\n\r\n* Update setup.py\r\n\r\n* Update setup.py\r\n\r\n* Update setup.py\r\n\r\n* Update setup.py\r\n\r\n* Removed eval and added device in yaml and setup.\r\n\r\n* bugfix\r\n\r\n* Update README.md\r\n\r\n* expression to float\r\n\r\n* expression to float\r\n\r\n* cast precision to str\r\n\r\n* expression to float\r\n\r\n* fix passing of platform proerties\r\n\r\n* better visualization\r\n\r\n* Fixed multiplication error\r\n\r\n* Fixed output file name bug\r\n\r\nAdded conditions for the name of the nnp to avoid the openmmml pointer name being used in the file name.\r\n\r\n* Added experimental water rdf to output\r\n\r\nUseful for comparing against the NNP calculated water rdfs\r\n\r\n* Fixed DOF test\r\n\r\nPDB writer fixed, positions set correctly and system generated from opt not name.\r\n\r\n* First round of fixing tests\r\n\r\n* Removed stability tests output data and more test fixing\r\n\r\n* Removed generic .dcd and .pdb from gitignore\r\n\r\nWe need to upload some pdb and dcd files for testing purposes and cannot ignore them globally.\r\n\r\n* Second round of fixing tests\r\n\r\n* Third round of fixing tests.\r\n\r\n* Added maximum bond length user option for DOF scan\r\n\r\n* Removed exs physicsml and fixed typo\r\n\r\n---------\r\n\r\nCo-authored-by: exs-adambaskerville ","shortMessageHtmlLink":"Integrating physics-ml potentials (#27)"}},{"before":"59558a1f88da4c4db5b10ff80986007dc923fac3","after":"74ba1101cc071b994556938fde801ee13b80ee32","ref":"refs/heads/physics-ml","pushedAt":"2024-05-31T12:39:39.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"},"commit":{"message":"Removed exs physicsml and fixed typo","shortMessageHtmlLink":"Removed exs physicsml and fixed typo"}},{"before":"391d761c06ab8b70b324c777d5f9029609af9d16","after":"59558a1f88da4c4db5b10ff80986007dc923fac3","ref":"refs/heads/physics-ml","pushedAt":"2024-05-31T12:35:28.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"},"commit":{"message":"Added maximum bond length user option for DOF scan","shortMessageHtmlLink":"Added maximum bond length user option for DOF scan"}},{"before":"45e5d365e09524799ea9634ec27914ac9599acf7","after":"391d761c06ab8b70b324c777d5f9029609af9d16","ref":"refs/heads/physics-ml","pushedAt":"2024-05-31T10:58:03.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"},"commit":{"message":"Third round of fixing tests.","shortMessageHtmlLink":"Third round of fixing tests."}},{"before":"cb90a8b3e26585c9c8ba613079635fb39298282a","after":"45e5d365e09524799ea9634ec27914ac9599acf7","ref":"refs/heads/physics-ml","pushedAt":"2024-05-31T10:40:45.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"adambaskerville","name":"Adam Luke Baskerville","path":"/adambaskerville","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/20687070?s=80&v=4"},"commit":{"message":"Second round of fixing tests","shortMessageHtmlLink":"Second round of fixing tests"}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAEZ2h9DAA","startCursor":null,"endCursor":null}},"title":"Activity · Exscientia/StableNetGuardOwl"}