| 5eb5bdd | Jonas Greiner | 02 February 2022, 13:46:44 UTC | Add warning for open-shell cc calcs. | 02 February 2022, 13:46:44 UTC |
| 1b55c01 | Jonas Greiner | 01 February 2022, 21:44:44 UTC | FIxed open-shell mbecc dipole calculations and added tests. | 01 February 2022, 21:44:44 UTC |
| 89d445a | Jonas Greiner | 01 February 2022, 14:42:35 UTC | Update README. | 01 February 2022, 14:42:35 UTC |
| 5df32de | Jonas Greiner | 01 February 2022, 14:42:17 UTC | Fixed many open-shell issues and added tests. | 01 February 2022, 14:42:17 UTC |
| 95eb739 | Jonas Greiner | 26 January 2022, 18:28:33 UTC | Merge branch 'dev' of https://gitlab.com/januseriksen/pymbe into dev | 26 January 2022, 18:28:33 UTC |
| 30240ff | Janus Juul Eriksen | 26 January 2022, 10:04:03 UTC | remove `src` and `pymbe/test` (not `pymbe/tests`) | 26 January 2022, 10:04:03 UTC |
| abb6a02 | Janus Juul Eriksen | 26 January 2022, 10:00:59 UTC | Merge branch 'jgreiner/pymbe-modular' into dev | 26 January 2022, 10:00:59 UTC |
| efeb3be | Jonas Greiner | 24 January 2022, 21:08:44 UTC | Removed unnecessary typing import. | 24 January 2022, 21:08:44 UTC |
| 8ed832d | Jonas Greiner | 22 January 2022, 16:49:28 UTC | Small test fix. | 22 January 2022, 16:49:28 UTC |
| 7661887 | Jonas Greiner | 21 January 2022, 19:45:48 UTC | Typing update for new versions of numpy and mpi4py. | 21 January 2022, 19:45:48 UTC |
| ba8274d | Jonas Greiner | 20 January 2022, 14:15:44 UTC | Small fix in sanity check. | 20 January 2022, 14:15:44 UTC |
| a1c52df | Jonas Greiner | 18 January 2022, 17:03:00 UTC | Change README. | 18 January 2022, 17:03:00 UTC |
| 6a4e7ac | Jonas Greiner | 18 January 2022, 16:48:15 UTC | README change. | 18 January 2022, 16:48:15 UTC |
| 1c2861f | Jonas Greiner | 18 January 2022, 16:45:31 UTC | README change. | 18 January 2022, 16:45:31 UTC |
| 0ad11eb | Jonas Greiner | 18 January 2022, 16:43:51 UTC | Slight changes to README. | 18 January 2022, 16:43:51 UTC |
| be3c381 | Jonas Greiner | 18 January 2022, 16:39:54 UTC | Updated README. | 18 January 2022, 16:39:54 UTC |
| 876decc | Jonas Greiner | 18 January 2022, 15:57:28 UTC | Added final result and modified examples. | 18 January 2022, 15:57:28 UTC |
| 2c5b4ab | Jonas Greiner | 18 January 2022, 13:32:24 UTC | Changed logging, result printing and plotting. | 18 January 2022, 13:32:24 UTC |
| 716ff64 | Jonas Greiner | 17 January 2022, 12:41:17 UTC | Parallel fix and removed determinant statistics. | 17 January 2022, 12:41:17 UTC |
| 78e0f5b | Jonas Greiner | 14 January 2022, 23:36:00 UTC | Update .gitlab-ci.yml file | 14 January 2022, 23:36:00 UTC |
| 6bfb6ad | Jonas Greiner | 14 January 2022, 23:33:35 UTC | Update .gitlab-ci.yml file | 14 January 2022, 23:33:35 UTC |
| 690cfa4 | Jonas Greiner | 14 January 2022, 23:31:40 UTC | Update .gitlab-ci.yml file | 14 January 2022, 23:31:40 UTC |
| f999b36 | Jonas Greiner | 14 January 2022, 23:23:34 UTC | Update .gitlab-ci.yml file | 14 January 2022, 23:23:34 UTC |
| 0fb75a2 | Jonas Greiner | 14 January 2022, 22:46:44 UTC | Update .gitlab-ci.yml file | 14 January 2022, 22:46:44 UTC |
| 5347a06 | Jonas Greiner | 14 January 2022, 22:35:11 UTC | Update .gitlab-ci.yml | 14 January 2022, 22:35:11 UTC |
| 6fcc511 | Jonas Greiner | 14 January 2022, 22:28:59 UTC | Major changes to introduce pymbe API and system tests. | 14 January 2022, 22:28:59 UTC |
| 052f85b | Jonas Greiner | 10 December 2021, 12:53:43 UTC | Fix for dipole moment + base model + non-canonical orbs. | 10 December 2021, 12:53:43 UTC |
| 10d9248 | Jonas Greiner | 08 December 2021, 17:27:54 UTC | Add __init__.py and switch main.py to MBE class. | 08 December 2021, 17:27:54 UTC |
| ac74ef2 | Jonas Greiner | 08 December 2021, 16:10:57 UTC | Change src to pymbe for planned import. | 08 December 2021, 16:10:57 UTC |
| 502c84b | Janus Juul Eriksen | 01 November 2021, 10:48:41 UTC | Merge branch 'dev' into 'dev' Testsuite See merge request januseriksen/pymbe!19 | 01 November 2021, 10:48:41 UTC |
| 1973a41 | Jonas Greiner | 01 November 2021, 10:48:41 UTC | Testsuite | 01 November 2021, 10:48:41 UTC |
| 498abf1 | Jonas Greiner | 19 October 2021, 14:00:40 UTC | Add needs to stages to make them run concurrently. | 19 October 2021, 14:00:40 UTC |
| aa2073e | Jonas Greiner | 19 October 2021, 13:56:03 UTC | Merge branch 'testsuite' into 'dev' Testsuite See merge request jgreiner/pymbe!1 | 19 October 2021, 13:56:03 UTC |
| c5438bc | Janus Juul Eriksen | 17 October 2021, 10:46:14 UTC | Merge branch 'dev' into 'dev' Higher Amplitude CC DIIS Extrapolation See merge request januseriksen/pymbe!17 | 17 October 2021, 10:46:14 UTC |
| 818c901 | Jonas Greiner | 11 October 2021, 07:41:38 UTC | Removed unnecessary imports. | 11 October 2021, 07:41:38 UTC |
| 4d81534 | Jonas Greiner | 08 October 2021, 13:32:58 UTC | Change natural keys regex to raw string. | 08 October 2021, 13:32:58 UTC |
| 02daa29 | Jonas Greiner | 08 October 2021, 13:11:30 UTC | Merge branch 'testsuite' of gitlab.com:jgreiner/pymbe into testsuite | 08 October 2021, 13:11:30 UTC |
| 946d31f | Jonas Greiner | 08 October 2021, 08:59:11 UTC | Fix hf test cases. | 08 October 2021, 13:11:16 UTC |
| ce7a46c | Jonas Greiner | 07 October 2021, 17:24:22 UTC | Small typing fix. | 08 October 2021, 13:11:16 UTC |
| 20d65cd | Jonas Greiner | 06 October 2021, 14:36:37 UTC | Add CI/CD. | 08 October 2021, 13:11:16 UTC |
| 70bb877 | Jonas Greiner | 08 October 2021, 12:54:17 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:54:17 UTC |
| 50eddb1 | Jonas Greiner | 08 October 2021, 12:50:08 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:50:08 UTC |
| c592b8f | Jonas Greiner | 08 October 2021, 12:46:20 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:46:20 UTC |
| ab14073 | Jonas Greiner | 08 October 2021, 12:28:09 UTC | Fix hf test cases. | 08 October 2021, 12:28:09 UTC |
| 18e1e2c | Jonas Greiner | 08 October 2021, 12:24:50 UTC | Fix hf test cases. | 08 October 2021, 12:24:50 UTC |
| 4dc8deb | Jonas Greiner | 08 October 2021, 12:20:12 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:20:12 UTC |
| 7b60e39 | Jonas Greiner | 08 October 2021, 12:19:32 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:19:32 UTC |
| 362446e | Jonas Greiner | 08 October 2021, 12:16:13 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 12:16:13 UTC |
| eee5026 | Jonas Greiner | 08 October 2021, 08:59:11 UTC | Fix hf test cases. | 08 October 2021, 08:59:11 UTC |
| 7f6f028 | Jonas Greiner | 08 October 2021, 08:51:49 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 08:51:49 UTC |
| 8d9d0f8 | Jonas Greiner | 08 October 2021, 08:46:24 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 08:46:24 UTC |
| ededbb6 | Jonas Greiner | 08 October 2021, 08:43:48 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 08:43:48 UTC |
| 64e2439 | Jonas Greiner | 08 October 2021, 08:33:09 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 08:33:09 UTC |
| 2d45595 | Jonas Greiner | 08 October 2021, 08:10:06 UTC | Update .gitlab-ci.yml file. | 08 October 2021, 08:10:06 UTC |
| 85e4400 | Jonas Greiner | 07 October 2021, 17:32:09 UTC | Update .gitlab-ci.yml file. | 07 October 2021, 17:32:09 UTC |
| 7791c69 | Jonas Greiner | 07 October 2021, 17:24:22 UTC | Small typing fix. | 07 October 2021, 17:24:22 UTC |
| b298b7d | Jonas Greiner | 07 October 2021, 12:13:23 UTC | Update .gitlab-ci.yml file. | 07 October 2021, 12:13:23 UTC |
| 6e3f583 | Jonas Greiner | 07 October 2021, 11:34:16 UTC | Update .gitlab-ci.yml file. | 07 October 2021, 11:34:16 UTC |
| 806c430 | Jonas Greiner | 07 October 2021, 11:24:18 UTC | Update .gitlab-ci.yml file. | 07 October 2021, 11:24:18 UTC |
| 3d32aa0 | Jonas Greiner | 07 October 2021, 11:22:23 UTC | Update .gitlab-ci.yml file. | 07 October 2021, 11:22:23 UTC |
| b72070d | Jonas Greiner | 07 October 2021, 08:38:16 UTC | Test .gitlab-ci.yml file. | 07 October 2021, 08:38:16 UTC |
| 46a16ad | Jonas Greiner | 07 October 2021, 08:23:48 UTC | Test .gitlab-ci.yml file. | 07 October 2021, 08:23:48 UTC |
| 3e7440d | Jonas Greiner | 06 October 2021, 16:42:32 UTC | Test .gitlab-ci.yml file. | 06 October 2021, 16:42:32 UTC |
| fbd99e0 | Jonas Greiner | 06 October 2021, 16:38:39 UTC | Test .gitlab-ci.yml file. | 06 October 2021, 16:38:39 UTC |
| d7fa5f2 | Jonas Greiner | 06 October 2021, 16:24:46 UTC | Test .gitlab-ci.yml file | 06 October 2021, 16:24:46 UTC |
| dc1c2c2 | Jonas Greiner | 06 October 2021, 16:23:40 UTC | Test .gitlab-ci.yml file | 06 October 2021, 16:23:40 UTC |
| 4bb1c17 | Jonas Greiner | 06 October 2021, 16:08:43 UTC | Test .gitlab-ci.yml file. | 06 October 2021, 16:08:43 UTC |
| 58d4c30 | Jonas Greiner | 06 October 2021, 15:43:38 UTC | Test .gitlab-ci.yml file. | 06 October 2021, 15:43:38 UTC |
| 51c5070 | Jonas Greiner | 06 October 2021, 15:41:26 UTC | Testing .gitlab-ci.yml file. | 06 October 2021, 15:41:26 UTC |
| 1884fec | Jonas Greiner | 06 October 2021, 15:16:11 UTC | Update .gitlab-ci.yml file. | 06 October 2021, 15:16:11 UTC |
| 5e09a79 | Jonas Greiner | 06 October 2021, 15:12:37 UTC | Add type checking and remove static analysis from CI/CD | 06 October 2021, 15:12:37 UTC |
| fb5c16b | Jonas Greiner | 06 October 2021, 14:38:39 UTC | Update .gitlab-ci.yml file. | 06 October 2021, 14:38:39 UTC |
| 0e6b8c3 | Jonas Greiner | 06 October 2021, 14:36:37 UTC | Add CI/CD. | 06 October 2021, 14:36:37 UTC |
| 591cabf | Jonas Greiner | 05 October 2021, 14:19:47 UTC | Merge branch 'dev' into testsuite | 05 October 2021, 14:19:47 UTC |
| 969367c | Jonas Greiner | 05 October 2021, 11:11:41 UTC | Made all tests independent of each other. | 05 October 2021, 11:11:41 UTC |
| 3fc9c7b | Jonas Greiner | 04 October 2021, 14:06:03 UTC | Fixed printed threshold bug after restarting calculation. | 04 October 2021, 14:06:03 UTC |
| 0066459 | Jonas Greiner | 04 October 2021, 13:51:19 UTC | Added unit tests and made tests more independent. | 04 October 2021, 13:51:19 UTC |
| 1bc66c2 | Jonas Greiner | 01 October 2021, 11:31:49 UTC | Merge branch 'dev' into testsuite Merge calc.misc['rst'] changes into testsuite. | 01 October 2021, 11:31:49 UTC |
| 9bd68cd | Jonas Greiner | 01 October 2021, 11:26:35 UTC | Fixed calc.misc['rst'] keyword. | 01 October 2021, 11:26:35 UTC |
| e4ddbed | Jonas Greiner | 01 October 2021, 11:12:27 UTC | Added tests for main function in mbe module. | 01 October 2021, 11:12:27 UTC |
| ba948d9 | Jonas Greiner | 01 October 2021, 07:17:28 UTC | Removed doctests and changed README accordingly. | 01 October 2021, 07:17:28 UTC |
| 114e087 | Jonas Greiner | 27 September 2021, 14:31:14 UTC | Added remaining doctests and restructured. | 27 September 2021, 14:31:14 UTC |
| 4d15d2b | Jonas Greiner | 24 September 2021, 21:05:32 UTC | Finished first testing module. | 24 September 2021, 21:05:32 UTC |
| c4fc49e | Jonas Greiner | 17 September 2021, 13:40:47 UTC | Redo not converged mbecc calcs and print output. | 17 September 2021, 13:40:47 UTC |
| 1d4c2d7 | Jonas Greiner | 17 September 2021, 08:56:29 UTC | Small fix to only read input file once. | 17 September 2021, 08:56:29 UTC |
| 11adbeb | Jonas Greiner | 16 September 2021, 13:19:41 UTC | Small bugfix to ensure n_elec is a tuple. | 16 September 2021, 13:19:41 UTC |
| 2a61935 | Jonas Greiner | 14 September 2021, 12:16:15 UTC | Syntax fixes. | 14 September 2021, 12:16:15 UTC |
| ac98272 | Jonas Greiner | 14 September 2021, 09:27:14 UTC | Number of tuples are printed correctly when restarting a calculation after screening started. Better number of calculations in result file. | 14 September 2021, 09:27:14 UTC |
| 907b050 | Jonas Greiner | 01 September 2021, 16:53:31 UTC | Syntax and typing fixes. | 01 September 2021, 16:53:31 UTC |
| 114e2a4 | Jonas Greiner | 01 September 2021, 15:15:26 UTC | Only calculate ref_space props if non-zero. | 01 September 2021, 15:15:26 UTC |
| 5379d8b | Jonas Greiner | 01 September 2021, 15:14:07 UTC | Base model calcs start at order with non-zero incs. | 01 September 2021, 15:14:07 UTC |
| e120248 | Jonas Greiner | 30 August 2021, 18:30:01 UTC | Fixed only using can. orbs for base model calc. | 30 August 2021, 18:30:01 UTC |
| ea19b40 | Jonas Greiner | 30 August 2021, 15:36:06 UTC | Fixed restart bug when rst_freq is not reached. | 30 August 2021, 15:36:06 UTC |
| a7313e3 | Jonas Greiner | 30 August 2021, 15:35:21 UTC | Removed deprecated np.asscalar(). | 30 August 2021, 15:35:21 UTC |
| d6995ab | Jonas Greiner | 30 August 2021, 10:52:10 UTC | Only use higher amplitude extrap on increments. | 30 August 2021, 10:52:10 UTC |
| 068726c | Jonas Greiner | 16 August 2021, 10:25:28 UTC | Add higher CC amplitude extrapolation for testing. | 16 August 2021, 10:25:28 UTC |
| cc351a9 | Janus Juul Eriksen | 13 April 2021, 18:25:08 UTC | small edit to results.py | 13 April 2021, 18:25:08 UTC |
| 45c0318 | Janus Juul Eriksen | 13 April 2021, 18:22:21 UTC | update README.md | 13 April 2021, 18:22:21 UTC |
| 33cb204 | Janus Juul Eriksen | 13 April 2021, 18:14:56 UTC | Merge branch 'dev' of gitlab.com:januseriksen/pymbe into dev | 13 April 2021, 18:14:56 UTC |
| a7fd6f5 | Janus Juul Eriksen | 13 April 2021, 18:14:30 UTC | Merge branch 'lazy_import' into 'dev' Remove cclib error message when interface is not used. See merge request januseriksen/pymbe!16 | 13 April 2021, 18:14:30 UTC |
