| 7978b39 | Yixiao Chen | 01 April 2023, 01:14:46 UTC | Merge pull request #57 from deepmodeling/develop merge develop into master | 01 April 2023, 01:14:46 UTC |
| 31f0c81 | ouqi0711 | 05 September 2022, 09:37:52 UTC | Delete index.rst wrong file added... | 05 September 2022, 09:37:52 UTC |
| ba56de6 | ouqi0711 | 05 September 2022, 06:51:10 UTC | Create index.rst | 05 September 2022, 06:51:10 UTC |
| ab78b1c | Yixiao Chen | 11 August 2022, 06:15:22 UTC | fix bug for ghost atoms | 11 August 2022, 06:15:22 UTC |
| 3581132 | Yixiao Chen | 25 May 2022, 04:38:22 UTC | handle ghost atom correctly | 25 May 2022, 04:38:22 UTC |
| a25269b | Yixiao Chen | 22 April 2022, 06:28:13 UTC | fix bug in fit elem const | 22 April 2022, 06:28:13 UTC |
| 6be7964 | Yixiao Chen | 06 April 2022, 05:49:18 UTC | improve setting elem const | 06 April 2022, 05:49:18 UTC |
| 556596c | Yixiao Chen | 05 April 2022, 06:29:21 UTC | use linalg.eigvalsh if possible | 05 April 2022, 06:29:21 UTC |
| 7a7d0fe | Yixiao Chen | 05 April 2022, 06:25:37 UTC | support fit elem constant | 05 April 2022, 06:25:37 UTC |
| 9bbec52 | Yixiao Chen | 29 January 2022, 18:23:48 UTC | support fake proj basis for shell section | 29 January 2022, 18:23:48 UTC |
| f422077 | Yixiao Chen | 23 November 2021, 02:57:35 UTC | use new time functions for py3.8 | 23 November 2021, 02:57:35 UTC |
| d4ad452 | Yixiao Chen | 02 November 2021, 00:00:31 UTC | Update README.md | 02 November 2021, 00:00:31 UTC |
| 47c4029 | Yixiao Chen | 09 September 2021, 15:31:03 UTC | Merge pull request #6 from tuoping/master Update workflow/mirror_to_gitee.yml | 09 September 2021, 15:31:03 UTC |
| 338cf7d | tuoping | 25 August 2021, 23:51:54 UTC | Update mirror_gitee.yml | 25 August 2021, 23:51:54 UTC |
| 4d7cc0d | tuoping | 25 August 2021, 01:27:05 UTC | add env: ORGANIZATION: deepmodeling add env: ORGANIZATION: deepmodeling in workflows/mirror_gitee.yml | 25 August 2021, 01:27:05 UTC |
| 89f7912 | Yixiao Chen | 23 August 2021, 06:31:56 UTC | Merge pull request #5 from tuoping/master add .github/workflows/mirror_gitee.yml | 23 August 2021, 06:31:56 UTC |
| cb1723f | tuoping | 23 August 2021, 05:58:24 UTC | add .github/workflows/mirror_gitee.yml | 23 August 2021, 05:58:24 UTC |
| 38daf01 | Yixiao Chen | 20 July 2021, 22:58:32 UTC | fix bug for group reader | 20 July 2021, 22:58:32 UTC |
| f21463b | Yixiao Chen | 20 July 2021, 20:16:42 UTC | add alternative descriptors in fields | 20 July 2021, 20:16:42 UTC |
| 250a15b | Yixiao Chen | 04 July 2021, 16:43:08 UTC | avoid square to support old pytorch | 04 July 2021, 16:43:08 UTC |
| 9039e7f | Yixiao Chen | 04 July 2021, 04:47:52 UTC | change water single example to run locally | 04 July 2021, 04:51:33 UTC |
| ea3e220 | Yixiao Chen | 13 June 2021, 22:37:37 UTC | update readme | 13 June 2021, 22:37:37 UTC |
| bc74263 | Yixiao Chen | 11 June 2021, 01:48:30 UTC | update readme and example | 11 June 2021, 01:48:30 UTC |
| 5d6e98d | Yixiao Chen | 01 June 2021, 03:06:37 UTC | support save and load jit traced model | 01 June 2021, 03:06:37 UTC |
| 56fd485 | Yixiao Chen | 20 May 2021, 19:41:13 UTC | small bug fix | 20 May 2021, 19:41:13 UTC |
| c09fc02 | Yixiao Chen | 20 May 2021, 04:00:27 UTC | update readme to add install instruction | 20 May 2021, 04:00:59 UTC |
| 22580bf | Yixiao Chen | 19 May 2021, 04:13:08 UTC | Merge branch 'master' of https://github.com/deepmodeling/deepks-kit | 19 May 2021, 04:13:08 UTC |
| d07b4b1 | Yixiao Chen | 07 May 2021, 21:38:15 UTC | refactor scf to put dm training into addons | 07 May 2021, 21:38:15 UTC |
| 24c87a9 | jameswind | 29 April 2021, 03:41:40 UTC | Updated README.md, added references | 29 April 2021, 03:41:40 UTC |
| ca0cfae | Yixiao Chen | 16 March 2021, 04:05:25 UTC | fix bug when using multiple descriptor | 16 March 2021, 04:05:25 UTC |
| 2670cdf | Yixiao Chen | 12 March 2021, 22:53:19 UTC | support regv in training | 16 March 2021, 00:47:32 UTC |
| dfa227e | Yixiao Chen | 10 March 2021, 05:48:06 UTC | fix bug in grad_veg | 10 March 2021, 05:48:06 UTC |
| b999474 | Yixiao Chen | 09 March 2021, 20:56:16 UTC | support regv in fields | 10 March 2021, 04:49:01 UTC |
| dafcffa | Yixiao Chen | 09 March 2021, 05:29:03 UTC | calculate ele grad jacobian | 10 March 2021, 04:49:01 UTC |
| 7820132 | Yixiao Chen | 10 March 2021, 04:48:40 UTC | fix rdm in fci script | 10 March 2021, 04:48:40 UTC |
| aeb9b9e | Yixiao Chen | 09 March 2021, 23:41:41 UTC | break symm in UHF script | 10 March 2021, 02:01:16 UTC |
| b2001a2 | Yixiao Chen | 09 March 2021, 20:56:35 UTC | support dm in fci script | 09 March 2021, 20:56:35 UTC |
| a62e5c7 | Yixiao Chen | 08 March 2021, 04:24:18 UTC | fix save and load basis | 08 March 2021, 04:24:18 UTC |
| f39038e | Yixiao Chen | 07 March 2021, 01:09:55 UTC | fix bug in get shell sec | 07 March 2021, 01:09:55 UTC |
| f34f300 | Yixiao Chen | 05 March 2021, 22:54:42 UTC | fix bug in iteration system names | 05 March 2021, 22:54:42 UTC |
| 498d6a2 | Yixiao Chen | 05 March 2021, 04:17:27 UTC | support soscf in script | 05 March 2021, 04:17:27 UTC |
| 3f8193e | Yixiao Chen | 02 March 2021, 04:05:36 UTC | partial merge fitv rewriting | 02 March 2021, 04:05:36 UTC |
| 879b49c | Yixiao Chen | 02 March 2021, 03:58:39 UTC | add the head grad back | 02 March 2021, 03:58:39 UTC |
| 92e0771 | Yixiao Chen | 27 February 2021, 04:52:49 UTC | reduce veig optim step | 27 February 2021, 04:52:49 UTC |
| 860d70f | Yixiao Chen | 26 February 2021, 05:28:52 UTC | support fit f with veig | 26 February 2021, 05:28:52 UTC |
| e2effbf | Yixiao Chen | 25 February 2021, 06:35:27 UTC | support fit potential | 25 February 2021, 06:35:27 UTC |
| 5088c65 | Yixiao Chen | 24 February 2021, 05:45:33 UTC | fix bug in reader | 24 February 2021, 05:45:33 UTC |
| 6db1b5e | Yixiao Chen | 23 February 2021, 05:17:47 UTC | support density loss training | 23 February 2021, 05:17:47 UTC |
| ed6f5a9 | Yixiao Chen | 23 February 2021, 03:35:04 UTC | fix bug in refactor reader | 23 February 2021, 03:35:04 UTC |
| 196feaf | Yixiao Chen | 22 February 2021, 23:16:31 UTC | support calculate coulomb loss head grad | 22 February 2021, 23:16:31 UTC |
| 9df562c | Yixiao Chen | 22 February 2021, 22:45:06 UTC | rewrite scf fields | 22 February 2021, 22:45:06 UTC |
| f4b9941 | Yixiao Chen | 22 February 2021, 05:32:12 UTC | rewrite reader to prepare for more labels | 22 February 2021, 05:32:12 UTC |
| 15cf154 | Yixiao Chen | 21 February 2021, 04:49:24 UTC | refine comment | 21 February 2021, 04:49:24 UTC |
| 580fb00 | Yixiao Chen | 18 February 2021, 04:15:03 UTC | support set grids property | 18 February 2021, 04:15:03 UTC |
| 1c2fd6f | Yixiao Chen | 02 February 2021, 19:34:09 UTC | keep old example parameter in comment | 02 February 2021, 19:34:09 UTC |
| 981f6ed | Yixiao Chen | 01 February 2021, 18:20:37 UTC | change default unit to Bohr and update examples | 01 February 2021, 18:20:37 UTC |
| a48f858 | Yixiao Chen | 31 January 2021, 23:50:32 UTC | support au in convert script | 31 January 2021, 23:50:32 UTC |
| 35ae7a9 | Yixiao Chen | 29 January 2021, 05:19:25 UTC | support force uhf in script | 29 January 2021, 05:19:25 UTC |
| cc3f39c | Yixiao Chen | 27 January 2021, 02:37:05 UTC | improve script | 27 January 2021, 02:37:05 UTC |
| 72ef86f | Yixiao Chen | 24 January 2021, 23:46:40 UTC | improve solve mol script | 24 January 2021, 23:46:40 UTC |
| 5374982 | Yixiao Chen | 24 January 2021, 05:47:29 UTC | improve script | 24 January 2021, 05:47:29 UTC |
| 6717eb1 | Yixiao Chen | 19 January 2021, 22:45:57 UTC | refactor loss to support huber | 19 January 2021, 22:45:57 UTC |
| 5c95e1c | Yixiao Chen | 19 January 2021, 08:14:51 UTC | support change of unit | 19 January 2021, 08:14:51 UTC |
| 0c7e0f3 | Yixiao Chen | 19 January 2021, 05:44:34 UTC | adaptive unit in force calculation | 19 January 2021, 05:44:34 UTC |
| ba9eefd | Yixiao Chen | 14 January 2021, 20:24:16 UTC | fix error with empty dataset | 14 January 2021, 20:24:16 UTC |
| 5313129 | Yixiao Chen | 14 January 2021, 06:48:04 UTC | support fix embedding layer | 14 January 2021, 06:48:04 UTC |
| f54e45e | Yixiao Chen | 14 January 2021, 06:47:34 UTC | filter out empty dataset | 14 January 2021, 06:47:34 UTC |
| a8182b4 | Yixiao Chen | 13 January 2021, 02:47:56 UTC | support jit tracing | 13 January 2021, 02:51:15 UTC |
| 3e59fb5 | Yixiao Chen | 10 January 2021, 07:35:32 UTC | support loss shrink | 10 January 2021, 07:35:32 UTC |
| 462f14a | Yixiao Chen | 09 January 2021, 21:14:38 UTC | revert to use mean loss | 09 January 2021, 21:14:38 UTC |
| 071f157 | Yixiao Chen | 08 January 2021, 06:06:00 UTC | small refinement | 09 January 2021, 04:05:13 UTC |
| c87d071 | Yixiao Chen | 07 January 2021, 01:08:53 UTC | add support for gradient penalty | 07 January 2021, 01:08:53 UTC |
| d87cde3 | Yixiao Chen | 04 January 2021, 07:35:34 UTC | support proj_basis in iterate | 04 January 2021, 07:35:34 UTC |
| 936b992 | Yixiao Chen | 03 January 2021, 07:38:01 UTC | cleanup | 03 January 2021, 07:38:01 UTC |
| 6efbea2 | Yixiao Chen | 03 January 2021, 07:28:41 UTC | update scf to respect model change | 03 January 2021, 07:28:41 UTC |
| 436bdb7 | Yixiao Chen | 03 January 2021, 07:14:51 UTC | even faster | 03 January 2021, 07:23:12 UTC |
| 1805e37 | Yixiao Chen | 03 January 2021, 05:50:35 UTC | faster version of thermal embedding | 03 January 2021, 05:50:35 UTC |
| ce704a0 | Yixiao Chen | 02 January 2021, 07:48:27 UTC | add basic embedding | 02 January 2021, 07:48:27 UTC |
| bddfbf3 | Yixiao Chen | 01 January 2021, 03:17:30 UTC | make symmetric prefitting | 01 January 2021, 07:02:53 UTC |
| b7c3662 | Yixiao Chen | 01 January 2021, 06:57:54 UTC | fix bug for uhf calculaion | 01 January 2021, 06:57:54 UTC |
| 6d0b9bc | Yixiao Chen | 01 January 2021, 02:32:47 UTC | update readme | 01 January 2021, 02:32:47 UTC |
| 9b2ff3e | Yixiao Chen | 01 January 2021, 01:02:47 UTC | update activation function | 01 January 2021, 01:02:47 UTC |
| 2fbfd0d | jameswind | 29 December 2020, 13:33:00 UTC | Add files via upload | 29 December 2020, 13:33:00 UTC |
| 6d88c18 | Yixiao Chen | 28 December 2020, 22:10:46 UTC | no ridge penalty on bias term | 28 December 2020, 22:10:46 UTC |
| 0beffed | Yixiao Chen | 27 December 2020, 02:37:49 UTC | small refinement | 27 December 2020, 02:37:49 UTC |
| 14a6f29 | Yixiao Chen | 26 December 2020, 05:03:51 UTC | warpper func deepks.scf.DSCF | 26 December 2020, 05:03:51 UTC |
| 4470219 | Yixiao Chen | 26 December 2020, 04:52:20 UTC | support unrestricted calculation | 26 December 2020, 04:52:20 UTC |
| a719445 | Yixiao Chen | 26 December 2020, 03:47:39 UTC | factor out shell eig | 26 December 2020, 03:47:39 UTC |
| f5d7e6b | Yixiao Chen | 25 December 2020, 07:40:48 UTC | add cmd line alias dks | 25 December 2020, 07:40:48 UTC |
| 660ac19 | Yixiao Chen | 25 December 2020, 07:10:40 UTC | tentative implementation of unrestricted method | 25 December 2020, 07:10:40 UTC |
| a939fcb | Yixiao Chen | 25 December 2020, 06:20:56 UTC | better module import for py >= 3.7 | 25 December 2020, 06:20:56 UTC |
| fc3a20b | Yixiao Chen | 25 December 2020, 06:00:27 UTC | refactor: renaming the package | 25 December 2020, 06:00:27 UTC |
| c0c027c | Yixiao Chen | 25 December 2020, 05:55:22 UTC | clean path in legacy examples | 25 December 2020, 05:55:22 UTC |
| e027b2b | Yixiao Chen | 25 December 2020, 05:48:58 UTC | change name in text | 25 December 2020, 05:49:30 UTC |
| 71ef98f | Yixiao Chen | 25 December 2020, 04:55:35 UTC | improve package init and main | 25 December 2020, 04:55:35 UTC |
| 425df66 | Yixiao Chen | 25 December 2020, 04:15:07 UTC | refactor: change file structure | 25 December 2020, 04:15:07 UTC |
| e8b2704 | Yixiao Chen | 25 December 2020, 01:36:51 UTC | clean legacy examples | 25 December 2020, 01:36:51 UTC |
| 6e0c9c4 | Yixiao Chen | 24 December 2020, 07:06:53 UTC | refactor: Grad to Mixin | 24 December 2020, 07:06:53 UTC |
| 6cffbf9 | Yixiao Chen | 24 December 2020, 06:43:31 UTC | refactor: DSCF to Mixin | 24 December 2020, 06:43:31 UTC |
| 0d6d83d | Yixiao Chen | 24 December 2020, 02:45:23 UTC | add extra info in model file | 24 December 2020, 02:45:23 UTC |
