| 2882841 | Jonas Greiner | 12 May 2022, 11:00:04 UTC | Bugfix for hf 2-rdm. | 12 May 2022, 11:00:04 UTC |
| e2d95fb | Jonas Greiner | 09 May 2022, 12:02:43 UTC | Removed vhf, hf_prop, nuc_energy and nuc_dipole as inputs. | 09 May 2022, 12:02:43 UTC |
| d4400a2 | Jonas Greiner | 05 May 2022, 09:20:41 UTC | Moved reference property calculation into MBE class and removed VHF keyword. | 05 May 2022, 09:20:41 UTC |
| 870450c | Jonas Greiner | 17 March 2022, 16:19:03 UTC | Removed spin, nocc and occup kw in favor of nelec. | 17 March 2022, 16:19:03 UTC |
| 70d8d5d | Janus Juul Eriksen | 14 March 2022, 10:01:06 UTC | Merge branch 'rdm' into 'dev' Add RDM targets See merge request januseriksen/pymbe!24 | 14 March 2022, 10:01:06 UTC |
| 7dd1ff6 | Jonas Greiner | 12 March 2022, 17:25:35 UTC | Sped up mbecc calculations with pyscf backend. | 12 March 2022, 17:25:35 UTC |
| b5e9e61 | Jonas Greiner | 12 March 2022, 17:18:00 UTC | Avoiding some unnecessary concatenations. | 12 March 2022, 17:18:00 UTC |
| 63e7359 | Jonas Greiner | 12 March 2022, 17:11:10 UTC | MBECC tests are xfailed when lib is not available. | 12 March 2022, 17:11:10 UTC |
| 34b3a53 | Jonas Greiner | 12 March 2022, 17:09:17 UTC | Small bugfix. | 12 March 2022, 17:09:17 UTC |
| e75f689 | Jonas Greiner | 11 March 2022, 21:00:36 UTC | Fixed only calculating non-vanishing tuples. | 11 March 2022, 21:00:36 UTC |
| 5c5aa23 | Jonas Greiner | 11 March 2022, 17:43:01 UTC | Small fix for previous commit. | 11 March 2022, 17:43:01 UTC |
| 78af92f | Jonas Greiner | 11 March 2022, 17:33:50 UTC | Small fix to examples. | 11 March 2022, 17:33:50 UTC |
| 4a41cf6 | Jonas Greiner | 11 March 2022, 17:15:31 UTC | vhf is now an optional argument. | 11 March 2022, 17:15:31 UTC |
| 23d9082 | Jonas Greiner | 10 March 2022, 14:00:07 UTC | Added system tests for RDM calculations. | 10 March 2022, 14:00:07 UTC |
| 0fa3953 | Jonas Greiner | 07 March 2022, 16:54:22 UTC | Added RDMs and refactored ExpCls for specific targets. | 07 March 2022, 16:54:22 UTC |
| 18a3490 | Janus Juul Eriksen | 27 February 2022, 13:30:38 UTC | Merge branch 'dev' into 'dev' Various small bug fixes See merge request januseriksen/pymbe!23 | 27 February 2022, 13:30:38 UTC |
| 96deb67 | Jonas Greiner | 21 February 2022, 11:23:58 UTC | Added new rdm12 target keyword. | 21 February 2022, 11:23:58 UTC |
| 03dd0e4 | Jonas Greiner | 21 February 2022, 10:07:36 UTC | Target properties are now dynamically typed. | 21 February 2022, 10:07:36 UTC |
| 15e6026 | Jonas Greiner | 17 February 2022, 15:23:57 UTC | Use np.sum for increment summation. | 17 February 2022, 15:23:57 UTC |
| 3226e7e | Jonas Greiner | 17 February 2022, 09:53:59 UTC | Fixes transition dipole moment tests. | 17 February 2022, 09:53:59 UTC |
| c3fcb97 | Jonas Greiner | 14 February 2022, 18:37:18 UTC | Correct right-justifying of energies in results. | 14 February 2022, 18:37:18 UTC |
| 444119f | Jonas Greiner | 14 February 2022, 18:34:34 UTC | Small fix for restart system. | 14 February 2022, 18:34:34 UTC |
| 2973bd8 | Janus Juul Eriksen | 09 February 2022, 09:53:25 UTC | Merge branch 'dev' into 'dev' Standardized formatting and changed .format() to f-strings. See merge request januseriksen/pymbe!22 | 09 February 2022, 09:53:25 UTC |
| ba9cfa6 | Jonas Greiner | 09 February 2022, 08:52:59 UTC | Standardized formatting and changed .format to f-strings. | 09 February 2022, 08:52:59 UTC |
| 106dc87 | Janus Juul Eriksen | 03 February 2022, 16:42:09 UTC | Merge branch 'dev' into 'dev' Fixes and tests for open-shell calculations See merge request januseriksen/pymbe!21 | 03 February 2022, 16:42:09 UTC |
| 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 |
