| 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 |
| cbf0727 | Yixiao Chen | 24 December 2020, 00:24:12 UTC | renameing qcnet to corrnet | 24 December 2020, 00:24:12 UTC |
| 1ecfa55 | Yixiao Chen | 23 December 2020, 07:01:09 UTC | refactor: naming and structure | 23 December 2020, 07:15:39 UTC |
| ea89b2e | Yixiao Chen | 22 December 2020, 06:33:05 UTC | renaming | 22 December 2020, 06:33:05 UTC |
| f3979ff | Yixiao Chen | 22 December 2020, 05:48:24 UTC | renaming | 22 December 2020, 05:48:24 UTC |
| af72e02 | Yixiao Chen | 21 December 2020, 01:41:40 UTC | update readme | 21 December 2020, 01:41:40 UTC |
| 989d5b1 | Yixiao Chen | 20 December 2020, 04:52:15 UTC | update example | 20 December 2020, 04:52:15 UTC |
| ab2d7e0 | Yixiao Chen | 20 December 2020, 04:45:04 UTC | collect systems into share folder | 20 December 2020, 04:45:04 UTC |
| 0e2a80e | Yixiao Chen | 20 December 2020, 01:12:41 UTC | update example | 20 December 2020, 01:12:41 UTC |
| ee1a7a6 | Yixiao Chen | 19 December 2020, 22:43:43 UTC | recursive update arg dict | 19 December 2020, 22:43:43 UTC |
| e2fb380 | Yixiao Chen | 19 December 2020, 22:40:37 UTC | change field name | 19 December 2020, 22:40:37 UTC |
| 6957ff1 | Yixiao Chen | 19 December 2020, 21:06:17 UTC | fix bug in grad | 19 December 2020, 21:06:17 UTC |
| 754be91 | Yixiao Chen | 17 December 2020, 23:28:16 UTC | robust error handling | 17 December 2020, 23:28:16 UTC |
| 24242c4 | Yixiao Chen | 17 December 2020, 04:41:57 UTC | add hf and dft script | 17 December 2020, 04:41:57 UTC |
| f6e3b5b | Yixiao Chen | 15 December 2020, 19:51:51 UTC | update readme for single water example | 15 December 2020, 19:51:51 UTC |
| 35d333d | Yixiao Chen | 15 December 2020, 19:05:44 UTC | add example for density training | 15 December 2020, 19:05:44 UTC |
| 3b0ef46 | Yixiao Chen | 15 December 2020, 02:53:27 UTC | add mp2 and ccsd_t script | 15 December 2020, 02:53:27 UTC |
| fd5e3a2 | Yixiao Chen | 15 December 2020, 00:54:59 UTC | rename rccsd | 15 December 2020, 00:54:59 UTC |
| 9539597 | Yixiao Chen | 14 December 2020, 22:52:09 UTC | refine rccsd script | 14 December 2020, 22:52:09 UTC |
| 7a98604 | Yixiao Chen | 14 December 2020, 22:20:35 UTC | move scripts to legacy | 14 December 2020, 22:20:35 UTC |
| 5b616e7 | Yixiao Chen | 06 December 2020, 00:14:13 UTC | refine geom_optim | 06 December 2020, 00:14:13 UTC |
| 6e02cd2 | Yixiao Chen | 27 November 2020, 00:34:43 UTC | add geom optim in tools | 27 November 2020, 00:34:43 UTC |
| ed93f64 | Yixiao Chen | 26 November 2020, 22:52:59 UTC | move num_hessian into package | 26 November 2020, 22:52:59 UTC |
| faa7b06 | Yixiao Chen | 26 November 2020, 21:31:11 UTC | rename stat to stats | 26 November 2020, 21:31:11 UTC |
| bb10146 | Yixiao Chen | 26 November 2020, 21:07:19 UTC | small refinement | 26 November 2020, 21:07:19 UTC |
| f06df30 | Yixiao Chen | 26 November 2020, 07:46:38 UTC | rewrite grad | 26 November 2020, 07:46:38 UTC |
| 448cd1b | Yixiao Chen | 26 November 2020, 00:58:36 UTC | fix thread bug in numhess | 26 November 2020, 00:58:36 UTC |
| 548b3e9 | Yixiao Chen | 25 November 2020, 06:56:22 UTC | script for numerical hessian of deepks | 25 November 2020, 06:56:22 UTC |
| 2c6b00e | Yixiao Chen | 25 November 2020, 05:48:36 UTC | fix scanner for grad | 25 November 2020, 05:48:36 UTC |
| 34d724c | Yixiao Chen | 25 November 2020, 02:30:50 UTC | fix scanner for scf | 25 November 2020, 02:30:50 UTC |
| 1220dc3 | Yixiao Chen | 25 November 2020, 01:08:09 UTC | rename torch related scf methods | 25 November 2020, 01:08:09 UTC |
| bb74777 | Yixiao Chen | 24 November 2020, 04:32:14 UTC | change scf class name | 24 November 2020, 04:32:14 UTC |
| 98ac49a | Yixiao Chen | 14 November 2020, 06:31:24 UTC | add ability to deal charge | 14 November 2020, 06:31:24 UTC |
| 85d3535 | Yixiao Chen | 13 November 2020, 02:36:07 UTC | update readme for water cluster | 13 November 2020, 02:36:07 UTC |
| 8d0545d | Yixiao Chen | 12 November 2020, 23:42:04 UTC | remove uncessary dm data in example | 12 November 2020, 23:42:04 UTC |
| 5f7d919 | Yixiao Chen | 12 November 2020, 23:40:53 UTC | update example training data | 12 November 2020, 23:40:53 UTC |
| 1a65998 | Yixiao Chen | 12 November 2020, 19:20:42 UTC | add readme for water cluster example | 12 November 2020, 19:20:42 UTC |
| e1c11ce | Yixiao Chen | 12 November 2020, 07:04:52 UTC | change default | 12 November 2020, 07:04:52 UTC |
| e4f385b | Yixiao Chen | 12 November 2020, 04:16:51 UTC | add water cluster example | 12 November 2020, 04:19:39 UTC |
| c52a00d | Yixiao Chen | 12 November 2020, 03:38:49 UTC | rename water example | 12 November 2020, 03:38:49 UTC |
| 3f5394d | Yixiao Chen | 12 November 2020, 03:14:41 UTC | small refinement | 12 November 2020, 03:14:41 UTC |
| bfeec75 | Yixiao Chen | 03 November 2020, 20:16:15 UTC | fix bug in sys name | 03 November 2020, 20:32:05 UTC |
| 544c5fc | Yixiao Chen | 01 November 2020, 04:41:10 UTC | small refinement | 01 November 2020, 04:41:10 UTC |
| b8a8f26 | Yixiao Chen | 12 October 2020, 01:58:01 UTC | refine init iter logic | 12 October 2020, 01:58:01 UTC |
| 40732e3 | Yixiao Chen | 06 October 2020, 16:10:14 UTC | correct error printing | 06 October 2020, 16:10:14 UTC |
| 1c598f0 | Yixiao Chen | 05 October 2020, 04:06:54 UTC | handle error for rccsd script | 05 October 2020, 04:06:54 UTC |
| 29b9e4e | Yixiao Chen | 30 September 2020, 22:00:13 UTC | fix error in stat with multi sys | 30 September 2020, 22:00:13 UTC |
| 74963e2 | Yixiao Chen | 25 September 2020, 23:51:57 UTC | fix bug in link file | 25 September 2020, 23:51:57 UTC |
| 818579b | Yixiao Chen | 25 September 2020, 01:52:49 UTC | compatible for saved model | 25 September 2020, 01:52:49 UTC |
| c027c86 | Yixiao Chen | 15 September 2020, 03:54:58 UTC | check system names not duplicate | 15 September 2020, 03:54:58 UTC |
| 9de2b9f | Yixiao Chen | 15 September 2020, 03:46:47 UTC | rewrite iter templ to allow remote jobs | 15 September 2020, 03:46:47 UTC |
| 883617a | Yixiao Chen | 15 September 2020, 03:46:19 UTC | refine local context | 15 September 2020, 03:46:19 UTC |
| d75c24b | Yixiao Chen | 14 September 2020, 20:36:07 UTC | update docstring | 14 September 2020, 20:36:07 UTC |
| 9c800c8 | Yixiao Chen | 13 September 2020, 04:21:35 UTC | small refinement | 13 September 2020, 04:21:35 UTC |
| 5624d0c | Yixiao Chen | 13 September 2020, 00:43:53 UTC | add stop_lr and trianing device support | 13 September 2020, 00:43:53 UTC |
| f2cb4fb | Yixiao Chen | 12 September 2020, 17:37:24 UTC | fix big for iterate subpackage | 12 September 2020, 17:37:24 UTC |
| 9189589 | Yixiao Chen | 12 September 2020, 03:24:03 UTC | small refine | 12 September 2020, 03:24:03 UTC |
| 7457de8 | Yixiao Chen | 11 September 2020, 05:48:47 UTC | add readme for water example | 11 September 2020, 05:48:47 UTC |
| db2f0c1 | Yixiao Chen | 11 September 2020, 05:48:29 UTC | refine script | 11 September 2020, 05:48:29 UTC |
| dc67e7a | Yixiao Chen | 11 September 2020, 01:33:08 UTC | add example for water | 11 September 2020, 01:33:08 UTC |
| 4aef963 | Yixiao Chen | 11 September 2020, 01:18:29 UTC | refinement and update readme | 11 September 2020, 01:18:29 UTC |
| 71e371b | Yixiao Chen | 11 September 2020, 00:18:50 UTC | fix bug in stat task | 11 September 2020, 00:18:50 UTC |
| c0ee574 | Yixiao Chen | 10 September 2020, 23:36:59 UTC | fix bug in batch | 10 September 2020, 23:36:59 UTC |
| 0055c88 | Yixiao Chen | 10 September 2020, 05:04:26 UTC | convert system to abs path | 10 September 2020, 05:04:26 UTC |
| dcfab4c | Yixiao Chen | 10 September 2020, 03:51:03 UTC | add a script to convert xyz files into folders | 10 September 2020, 03:51:03 UTC |
| 1fbce3e | Yixiao Chen | 10 September 2020, 03:50:34 UTC | small refinement | 10 September 2020, 03:50:34 UTC |
| ba79feb | Yixiao Chen | 09 September 2020, 05:21:49 UTC | check exit status for parallel batch job | 09 September 2020, 05:21:49 UTC |
