{"payload":{"feedbackUrl":"https://github.com/orgs/community/discussions/53140","repo":{"id":377624938,"defaultBranch":"main","name":"acwf-verification-scripts","ownerLogin":"aiidateam","currentUserCanPush":false,"isFork":false,"isEmpty":false,"createdAt":"2021-06-16T20:52:17.000Z","ownerAvatar":"https://avatars.githubusercontent.com/u/22181836?v=4","public":true,"private":false,"isOrgOwned":true},"refInfo":{"name":"","listCacheKey":"v0:1695470035.0","currentOid":""},"activityList":{"items":[{"before":"5bca63d4ffe50a6d124c91ddad26df73b7a1c231","after":"cc2f5017020b30175a88634d2ffe443c5e9106ef","ref":"refs/heads/main","pushedAt":"2024-01-09T15:58:17.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Include ref to journal paper","shortMessageHtmlLink":"Include ref to journal paper"}},{"before":"24c106b73e03bf1ba03238141e69846ba5eb0e1b","after":"5bca63d4ffe50a6d124c91ddad26df73b7a1c231","ref":"refs/heads/main","pushedAt":"2023-10-25T14:05:56.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Adding logic to print a JSON with the value of the measures","shortMessageHtmlLink":"Adding logic to print a JSON with the value of the measures"}},{"before":"c86f6dccc96d89227829f814916170c32b46e26c","after":"36ef8b01be8771c6e6c2cd59508bf977dcdce13d","ref":"refs/heads/fix_notebook","pushedAt":"2023-10-05T17:53:40.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Fix a wrong copy paste","shortMessageHtmlLink":"Fix a wrong copy paste"}},{"before":"14248b61e85fcde57d9483cf9f8d469100c5d1e5","after":"c86f6dccc96d89227829f814916170c32b46e26c","ref":"refs/heads/fix_notebook","pushedAt":"2023-10-05T17:48:21.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Treat the case when no 'atoms_in_--sim_cell' is available","shortMessageHtmlLink":"Treat the case when no 'atoms_in_--sim_cell' is available"}},{"before":"87d82a3d2774cd9cf31170ff95e56649a4d0e75c","after":"14248b61e85fcde57d9483cf9f8d469100c5d1e5","ref":"refs/heads/fix_notebook","pushedAt":"2023-10-05T17:34:55.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Apply changes to the oxides notebook as well","shortMessageHtmlLink":"Apply changes to the oxides notebook as well"}},{"before":"cd91356f365e60062579cbc9074ab66c12c0b83b","after":"87d82a3d2774cd9cf31170ff95e56649a4d0e75c","ref":"refs/heads/fix_notebook","pushedAt":"2023-10-05T17:17:14.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Change name of one notebook","shortMessageHtmlLink":"Change name of one notebook"}},{"before":"eacd949c81ad211c7b1f05a855ddd994a56f50a3","after":null,"ref":"refs/heads/remove_launch_files","pushedAt":"2023-09-23T11:53:55.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"}},{"before":"2df26c4d9f1125cabf7567926765533d01a7371f","after":"24c106b73e03bf1ba03238141e69846ba5eb0e1b","ref":"refs/heads/main","pushedAt":"2023-09-23T11:53:42.000Z","pushType":"pr_merge","commitsCount":2,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Merge pull request #44 from aiidateam/remove_launch_files\n\nRemoving the launch scripts for cp2k and gpaw","shortMessageHtmlLink":"Merge pull request #44 from aiidateam/remove_launch_files"}},{"before":null,"after":"eacd949c81ad211c7b1f05a855ddd994a56f50a3","ref":"refs/heads/remove_launch_files","pushedAt":"2023-09-23T09:10:23.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Removing the launch scripts for cp2k and gpaw\n\nWe decided to not keep the launching scripts for the various codes.\nWe believe that the quantum-espresso example (plus READEME explanation)\nis sufficient for the users to understand the steps to run the calculation with any other\ncode. Moreover, most of the parameters are machine/profile dependent, not so many\nare general for a given code.","shortMessageHtmlLink":"Removing the launch scripts for cp2k and gpaw"}},{"before":"6d6e71a6daa0a47b038898213a928651733c9659","after":"cd91356f365e60062579cbc9074ab66c12c0b83b","ref":"refs/heads/fix_notebook","pushedAt":"2023-09-21T21:54:30.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Fix description","shortMessageHtmlLink":"Fix description"}},{"before":null,"after":"6d6e71a6daa0a47b038898213a928651733c9659","ref":"refs/heads/fix_notebook","pushedAt":"2023-09-21T21:21:56.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Update the notebooks\n\nNow they allow delta, epsilon and nu only","shortMessageHtmlLink":"Update the notebooks"}},{"before":"7ba166f1ea71ec46013d5d5a5d98a026e0e5d03d","after":"2df26c4d9f1125cabf7567926765533d01a7371f","ref":"refs/heads/main","pushedAt":"2023-09-20T07:37:23.000Z","pushType":"pr_merge","commitsCount":2,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Merge pull request #42 from aiidateam/update_after_acw_release\n\nSome details required after the end of the verification paper.","shortMessageHtmlLink":"Merge pull request #42 from aiidateam/update_after_acw_release"}},{"before":null,"after":"6f1410ba1e4b63611cb2c6b2c8c05ada8a0e133f","ref":"refs/heads/update_after_acw_release","pushedAt":"2023-09-16T15:17:46.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Some details required after the end of the verification paper.\n\nThe verification paper is now pubblished and the aiida-common-workflow package\nhas been released with version 1.0.1 making available all the code required\nto reproduce the paper results.\nWe then update some parts here to comply with the last decisions of the projects\n(e.g. use of the weights for the calculatio of nu) and the update due to the release\nof aiida-common-workflows (e.g. the name of the protocol and the package version).","shortMessageHtmlLink":"Some details required after the end of the verification paper."}},{"before":"ed1fe37d306c32f4e6d719ca147184191fbf2b67","after":"7ba166f1ea71ec46013d5d5a5d98a026e0e5d03d","ref":"refs/heads/main","pushedAt":"2023-09-16T15:11:07.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Script for the periodic tables of Supplementari Section 9.","shortMessageHtmlLink":"Script for the periodic tables of Supplementari Section 9."}},{"before":"c798c13f6514b702dea1156ebb5850e3a46b5293","after":"ed1fe37d306c32f4e6d719ca147184191fbf2b67","ref":"refs/heads/main","pushedAt":"2023-09-12T05:44:18.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Adapted script to generate periodic tables\nWe now use a slightly different color scale to match\na bit more closely the one of the final paper that will\nbe published.","shortMessageHtmlLink":"Adapted script to generate periodic tables"}},{"before":"48fb948be4dda285c4fade229105d49a2d6f758d","after":"c798c13f6514b702dea1156ebb5850e3a46b5293","ref":"refs/heads/main","pushedAt":"2023-09-11T22:00:20.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Change in the periodic table scripts to produce plots closer to the final version (especially the color scale)","shortMessageHtmlLink":"Change in the periodic table scripts to produce plots closer to the f…"}},{"before":"c9f3c5ac176799d600dc0b83247334114136d097","after":"48fb948be4dda285c4fade229105d49a2d6f758d","ref":"refs/heads/main","pushedAt":"2023-08-14T08:28:35.000Z","pushType":"push","commitsCount":2,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Merge branch 'main' of github.com:aiidateam/acwf-verification-scripts","shortMessageHtmlLink":"Merge branch 'main' of github.com:aiidateam/acwf-verification-scripts"}},{"before":"1e2914e0b860dfdf35723fea79ce0a38c2e7315d","after":null,"ref":"refs/heads/feature/enable-cp2k-submission","pushedAt":"2023-07-10T14:05:02.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"yakutovicha","name":"Aliaksandr Yakutovich","path":"/yakutovicha","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/13118485?s=80&v=4"}},{"before":"83837daf4532b3bfdc03bceaa28a649d698f62d2","after":"c9f3c5ac176799d600dc0b83247334114136d097","ref":"refs/heads/main","pushedAt":"2023-07-10T14:04:58.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"yakutovicha","name":"Aliaksandr Yakutovich","path":"/yakutovicha","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/13118485?s=80&v=4"},"commit":{"message":"Add `CP2K` submission scripts (#17)","shortMessageHtmlLink":"Add CP2K submission scripts (#17)"}},{"before":"c9864275fce9fd8ec0409157a99018f3a6cd8a06","after":"1e2914e0b860dfdf35723fea79ce0a38c2e7315d","ref":"refs/heads/feature/enable-cp2k-submission","pushedAt":"2023-07-10T14:04:01.000Z","pushType":"push","commitsCount":195,"pusher":{"login":"yakutovicha","name":"Aliaksandr Yakutovich","path":"/yakutovicha","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/13118485?s=80&v=4"},"commit":{"message":"Merge branch 'main' into feature/enable-cp2k-submission","shortMessageHtmlLink":"Merge branch 'main' into feature/enable-cp2k-submission"}},{"before":"9fe1470e11550a05095952ec6edbb789e50afb0c","after":"83837daf4532b3bfdc03bceaa28a649d698f62d2","ref":"refs/heads/main","pushedAt":"2023-05-22T15:05:13.780Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Removing output file","shortMessageHtmlLink":"Removing output file"}},{"before":"34d59d12e83b0be1c14baa70e181d569a4c51b8a","after":"9fe1470e11550a05095952ec6edbb789e50afb0c","ref":"refs/heads/main","pushedAt":"2023-05-22T11:35:56.387Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Renaming folder","shortMessageHtmlLink":"Renaming folder"}},{"before":"6fcc8e075d59eb12cdf685301269b1750646850e","after":"34d59d12e83b0be1c14baa70e181d569a4c51b8a","ref":"refs/heads/main","pushedAt":"2023-05-21T18:48:35.950Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"File to produce the plot for BigDFT extra pp set","shortMessageHtmlLink":"File to produce the plot for BigDFT extra pp set"}},{"before":"6dc4177678340806e5248d2d777f9691c67e02a3","after":"6fcc8e075d59eb12cdf685301269b1750646850e","ref":"refs/heads/main","pushedAt":"2023-05-15T08:56:01.672Z","pushType":"push","commitsCount":1,"pusher":{"login":"eimrek","name":"Kristjan Eimre","path":"/eimrek","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8721264?s=80&v=4"},"commit":{"message":"update s8.2 legend","shortMessageHtmlLink":"update s8.2 legend"}},{"before":"d1cff8459c2217fbdff3f5f022034c4acd4ec502","after":"6dc4177678340806e5248d2d777f9691c67e02a3","ref":"refs/heads/main","pushedAt":"2023-05-12T06:14:23.481Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Fixing ylabel of E-TS plots","shortMessageHtmlLink":"Fixing ylabel of E-TS plots"}},{"before":"184618043d2581868ed9d237042fd6aa1678d22b","after":"d1cff8459c2217fbdff3f5f022034c4acd4ec502","ref":"refs/heads/main","pushedAt":"2023-05-06T16:30:04.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bosonie","name":"Emanuele Bosoni","path":"/bosonie","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/38431855?s=80&v=4"},"commit":{"message":"Correct a bug in the script comparing new and old delta\n\nAn additional division by the number of atoms in the cell was erroneusly\nadded for the Diamond structures.","shortMessageHtmlLink":"Correct a bug in the script comparing new and old delta"}},{"before":"022ac9aaf30b173bd94a17dadd202cc25f3e6e0a","after":"184618043d2581868ed9d237042fd6aa1678d22b","ref":"refs/heads/main","pushedAt":"2023-05-04T10:47:13.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"eimrek","name":"Kristjan Eimre","path":"/eimrek","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8721264?s=80&v=4"},"commit":{"message":"hirshfeld charge plots: small style update","shortMessageHtmlLink":"hirshfeld charge plots: small style update"}},{"before":"66f32c8d61c67f29f4c383aae0447aa74bb6bdc1","after":"022ac9aaf30b173bd94a17dadd202cc25f3e6e0a","ref":"refs/heads/main","pushedAt":"2023-05-04T10:33:48.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"eimrek","name":"Kristjan Eimre","path":"/eimrek","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8721264?s=80&v=4"},"commit":{"message":"Update of HIchargeAnalysis notebook (#40)\n\n- Removal of remaining debug print statements\r\n- Removal of deprecated commented statements (test from development & debug print statements)\r\n- Updated labels to show subscripts in for example X2O.\r\n- Update of the cell hard-coding oxidation state testing criteria: MaxOxPT & OxMost\r\n + Added reference to \r\n Greenwood, Norman N.; Earnshaw, Alan (1997). \r\n Chemistry of the Elements (2nd ed.). Butterworth-Heinemann. \r\n pp. 27–28. ISBN 978-0-08-037941-8.\r\n + Updated data to be consistent with the table in reference\r\n + Indicated differences with ptable.com and wikipedia\r\n--> Qualitatively the results remain the same, only a few data points changed (*e.g.,* Rn)\r\n\r\n---------\r\n\r\nCo-authored-by: Danny Vanpoucke ","shortMessageHtmlLink":"Update of HIchargeAnalysis notebook (#40)"}},{"before":"81b5cb78a204c854a92a069f772b97933a0d20f1","after":"66f32c8d61c67f29f4c383aae0447aa74bb6bdc1","ref":"refs/heads/main","pushedAt":"2023-05-03T21:35:16.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Generating note of 2x volume of primitive cell in tables","shortMessageHtmlLink":"Generating note of 2x volume of primitive cell in tables"}},{"before":"13fe4a1a2aa86ad53c0965cabbff522cf2c88e22","after":"81b5cb78a204c854a92a069f772b97933a0d20f1","ref":"refs/heads/main","pushedAt":"2023-04-26T23:12:30.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"giovannipizzi","name":"Giovanni Pizzi","path":"/giovannipizzi","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/16132028?s=80&v=4"},"commit":{"message":"Adding details to the printing of the comparison of R^2 vs 1-eps^2","shortMessageHtmlLink":"Adding details to the printing of the comparison of R^2 vs 1-eps^2"}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAD23CDVAA","startCursor":null,"endCursor":null}},"title":"Activity · aiidateam/acwf-verification-scripts"}