| 65f5ea5 | Jonas Greiner | 13 April 2021, 18:13:37 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, 18:13:37 UTC |
| 05f250b | Janus Juul Eriksen | 13 April 2021, 18:13:27 UTC | Merge branch 'dev' into 'dev' Non-Abelian point groups See merge request januseriksen/pymbe!15 | 13 April 2021, 18:13:27 UTC |
| 1b5b9dc | Jonas Greiner | 13 April 2021, 15:39:27 UTC | Only raise cclib error when interface is used. | 13 April 2021, 15:39:27 UTC |
| 5030f38 | Jonas Greiner | 13 April 2021, 14:03:57 UTC | Add point groups to pymbe.results and allow bool. | 13 April 2021, 14:03:57 UTC |
| 7439e96 | Jonas Greiner | 12 April 2021, 19:37:51 UTC | Use Abelian subgroup for non-Abelian symm keyword. | 12 April 2021, 19:37:51 UTC |
| 767cfc2 | Janus Juul Eriksen | 12 April 2021, 13:22:05 UTC | don't attempt to import cclib if not available | 12 April 2021, 13:22:05 UTC |
| 55d6d8d | Janus Juul Eriksen | 12 April 2021, 13:03:02 UTC | Merge branch 'dev' into 'dev' Add support for ncc backend and CCSDTQ for mbecc and base model calculations See merge request januseriksen/pymbe!14 | 12 April 2021, 13:03:02 UTC |
| e357add | Jonas Greiner | 21 March 2021, 21:26:55 UTC | Updated path due to mbecc update. | 21 March 2021, 21:26:55 UTC |
| fb69bcb | Jonas Greiner | 17 February 2021, 17:30:01 UTC | changed default value of core memory to 1GB | 17 February 2021, 17:30:01 UTC |
| 5026315 | Jonas Greiner | 11 February 2021, 17:18:37 UTC | Changed core vector size back to default value. | 11 February 2021, 17:18:37 UTC |
| eed8462 | Jonas Greiner | 11 February 2021, 16:44:51 UTC | Added support for ncc backend and ccsdtq. | 11 February 2021, 16:44:51 UTC |
| db8e937 | Janus Juul Eriksen | 02 February 2021, 14:09:47 UTC | import sys in interface.py | 02 February 2021, 14:09:47 UTC |
| 3705052 | Janus Juul Eriksen | 06 January 2021, 13:43:18 UTC | Merge branch 'cfour_interface' into 'dev' CFOUR Interface See merge request januseriksen/pymbe!13 | 06 January 2021, 13:43:18 UTC |
| 90b7d38 | Jonas Greiner | 06 January 2021, 13:43:18 UTC | CFOUR Interface | 06 January 2021, 13:43:18 UTC |
| dae16bc | Janus Juul Eriksen | 23 November 2020, 15:05:50 UTC | Merge branch 'master' into dev | 23 November 2020, 15:05:50 UTC |
| d1a3f67 | Janus Juul Eriksen | 23 November 2020, 15:05:29 UTC | Merge branch 'dev' | 23 November 2020, 15:05:29 UTC |
| 6f02784 | Janus Juul Eriksen | 23 November 2020, 10:43:54 UTC | restart fix | 23 November 2020, 10:43:54 UTC |
| b74b76a | Janus Juul Eriksen | 20 November 2020, 12:36:05 UTC | Merge branch 'bookkeeping' into dev | 20 November 2020, 12:36:05 UTC |
| fce83fe | Janus Juul Eriksen | 20 November 2020, 11:10:57 UTC | bug fix for occ-only or virt-only reference spaces | 20 November 2020, 11:10:57 UTC |
| e374e9d | Janus Juul Eriksen | 20 November 2020, 09:46:20 UTC | pair correlation information | 20 November 2020, 09:46:20 UTC |
| 5740325 | Janus Juul Eriksen | 28 October 2020, 16:37:00 UTC | Update README.md | 28 October 2020, 16:37:00 UTC |
| 189fb48 | Janus Juul Eriksen | 28 October 2020, 16:28:47 UTC | simplified thres | 28 October 2020, 16:28:47 UTC |
| 6ebd5ed | Janus Juul Eriksen | 28 October 2020, 16:06:51 UTC | don't force OMP_NUM_THREADS = 1 | 28 October 2020, 16:06:51 UTC |
| 1090888 | Janus Juul Eriksen | 28 October 2020, 15:47:41 UTC | revert back to fast (memory-intensive) code | 28 October 2020, 15:47:41 UTC |
| 9aab63e | Janus Juul Eriksen | 27 October 2020, 14:42:07 UTC | entanglement measure (WIP) | 27 October 2020, 14:42:07 UTC |
| 0f42a87 | Janus Juul Eriksen | 19 June 2020, 22:11:21 UTC | pi-pruning fix | 19 June 2020, 22:11:21 UTC |
| 07daa5d | Janus Juul Eriksen | 10 June 2020, 08:51:41 UTC | Merge branch 'dev' | 10 June 2020, 08:51:41 UTC |
| 5998865 | Janus Juul Eriksen | 02 May 2020, 08:21:16 UTC | fix mbe_header for restart runs | 02 May 2020, 08:21:16 UTC |
| bd8341d | Janus Juul Eriksen | 26 April 2020, 08:08:14 UTC | new list of thresholds | 26 April 2020, 08:08:14 UTC |
| b1b07b5 | Janus Juul Eriksen | 22 April 2020, 11:50:44 UTC | new relative screening | 22 April 2020, 11:50:44 UTC |
| 8768c1f | Janus Juul Eriksen | 25 March 2020, 15:56:25 UTC | stupid fix to previous commit | 25 March 2020, 15:56:25 UTC |
| 6d64521 | Janus Juul Eriksen | 25 March 2020, 10:10:45 UTC | changes to restart | 25 March 2020, 10:10:45 UTC |
| 96bf363 | Janus Juul Eriksen | 14 March 2020, 08:58:39 UTC | another restart fix (for tup_b) | 14 March 2020, 08:58:39 UTC |
| 2920b7a | Janus Juul Eriksen | 12 March 2020, 10:54:50 UTC | purging fix | 12 March 2020, 10:54:50 UTC |
| a8ad6c9 | Janus Juul Eriksen | 12 March 2020, 09:46:54 UTC | fix to last commit | 12 March 2020, 09:46:54 UTC |
| 782cbcf | Janus Juul Eriksen | 12 March 2020, 08:47:26 UTC | restart fix | 12 March 2020, 08:47:26 UTC |
| 739345c | Janus Juul Eriksen | 09 March 2020, 16:16:00 UTC | changed get_pymbe_path() | 09 March 2020, 16:16:00 UTC |
| 88e4275 | Janus Juul Eriksen | 09 March 2020, 16:03:08 UTC | change geometry print | 09 March 2020, 16:03:08 UTC |
| d835d30 | Janus Juul Eriksen | 09 March 2020, 13:21:50 UTC | Merge branch 'master' into dev | 09 March 2020, 13:21:50 UTC |
| 1931887 | Janus Juul Eriksen | 09 March 2020, 13:21:29 UTC | Merge branch 'dev' | 09 March 2020, 13:21:29 UTC |
| 738ed0a | Janus Juul Eriksen | 09 March 2020, 13:21:06 UTC | Merge branch 'sparsity' into dev | 09 March 2020, 13:21:06 UTC |
| b7d6235 | Janus Juul Eriksen | 09 March 2020, 12:49:21 UTC | update runtests | 09 March 2020, 12:49:21 UTC |
| 24501d2 | Janus Juul Eriksen | 09 March 2020, 11:48:39 UTC | update LICENSE | 09 March 2020, 11:48:39 UTC |
| b521693 | Janus Juul Eriksen | 09 March 2020, 11:47:58 UTC | update README.md | 09 March 2020, 11:47:58 UTC |
| ca46a24 | Janus Juul Eriksen | 09 March 2020, 11:46:13 UTC | update a few doctests | 09 March 2020, 11:46:13 UTC |
| dbdecb7 | Janus Juul Eriksen | 09 March 2020, 11:23:34 UTC | changed imports | 09 March 2020, 11:23:34 UTC |
| 09426a6 | Janus Juul Eriksen | 08 March 2020, 21:06:13 UTC | a few cc updates | 08 March 2020, 21:06:13 UTC |
| 34bd05c | Janus Juul Eriksen | 02 March 2020, 16:10:18 UTC | allow for avas selection as well | 02 March 2020, 16:10:18 UTC |
| 5dfd23b | Janus Juul Eriksen | 02 March 2020, 11:49:36 UTC | implemented use of pios method | 02 March 2020, 11:49:36 UTC |
| e6f1e3a | Janus Juul Eriksen | 01 March 2020, 09:30:27 UTC | changed output ever so slightly | 01 March 2020, 09:30:27 UTC |
| 76a19f7 | Janus Juul Eriksen | 29 February 2020, 09:04:37 UTC | reintroduce restart print | 29 February 2020, 09:04:37 UTC |
| 166696f | Janus Juul Eriksen | 23 February 2020, 14:48:51 UTC | re-formatted some output | 23 February 2020, 14:48:51 UTC |
| 0e4244a | Janus Juul Eriksen | 23 February 2020, 14:25:40 UTC | hopefully improved restart | 23 February 2020, 14:25:40 UTC |
| 7d306bb | Janus Juul Eriksen | 20 February 2020, 14:30:56 UTC | fix for non-vac references | 20 February 2020, 14:30:56 UTC |
| 77c62ab | Janus Juul Eriksen | 20 February 2020, 13:20:08 UTC | more doctests | 20 February 2020, 13:20:08 UTC |
| 003de2c | Janus Juul Eriksen | 20 February 2020, 11:47:00 UTC | updated tools.py | 20 February 2020, 11:47:00 UTC |
| 29a7dd5 | Janus Juul Eriksen | 20 February 2020, 11:46:14 UTC | updated mbe.py | 20 February 2020, 11:46:14 UTC |
| ebe4a9f | Janus Juul Eriksen | 20 February 2020, 10:34:05 UTC | some renaming | 20 February 2020, 10:34:05 UTC |
| 0b3cd95 | Janus Juul Eriksen | 19 February 2020, 22:55:02 UTC | WIP: mbe-1 & mbe-2 - pt 9 (ready for testing) | 19 February 2020, 22:55:02 UTC |
| 43c443f | Janus Juul Eriksen | 19 February 2020, 16:02:10 UTC | WIP: mbe-1 & mbe-2 - pt 8 (restart) | 19 February 2020, 16:02:10 UTC |
| 5329666 | Janus Juul Eriksen | 19 February 2020, 15:29:27 UTC | WIP: mbe-1 & mbe-2 - pt 7 (restart) | 19 February 2020, 15:29:27 UTC |
| fd77922 | Janus Juul Eriksen | 19 February 2020, 14:18:41 UTC | WIP: mbe-1 & mbe-2 - pt 6 | 19 February 2020, 14:18:41 UTC |
| af66568 | Janus Juul Eriksen | 19 February 2020, 14:00:15 UTC | WIP: mbe-1 & mbe-2 - pt 5 | 19 February 2020, 14:00:15 UTC |
| 6feeaa4 | Janus Juul Eriksen | 19 February 2020, 13:50:35 UTC | WIP: mbe-1 & mbe-2 - pt 4 | 19 February 2020, 13:50:35 UTC |
| 3777179 | Janus Juul Eriksen | 19 February 2020, 13:38:41 UTC | WIP: mbe-1 & mbe-2 - pt 3 | 19 February 2020, 13:38:41 UTC |
| 91d2dd8 | Janus Juul Eriksen | 19 February 2020, 13:06:07 UTC | WIP: mbe-1 & mbe-2 - pt 2 | 19 February 2020, 13:06:07 UTC |
| 98c158f | Janus Juul Eriksen | 19 February 2020, 12:31:07 UTC | WIP: mbe-1 & mbe-2 | 19 February 2020, 12:31:07 UTC |
| ac100b4 | Janus Juul Eriksen | 19 February 2020, 10:09:07 UTC | update output | 19 February 2020, 10:09:07 UTC |
| e4dfc49 | Janus Juul Eriksen | 18 February 2020, 12:57:26 UTC | change to output | 18 February 2020, 12:57:26 UTC |
| 843b773 | Janus Juul Eriksen | 18 February 2020, 11:37:18 UTC | improve upon pruning | 18 February 2020, 11:37:18 UTC |
| 945252a | Janus Juul Eriksen | 18 February 2020, 11:23:38 UTC | move from 0.8 to 0.9 | 18 February 2020, 11:23:38 UTC |
| 2273bf1 | Janus Juul Eriksen | 18 February 2020, 11:19:55 UTC | comments | 18 February 2020, 11:19:55 UTC |
| e9edba9 | Janus Juul Eriksen | 18 February 2020, 11:04:04 UTC | fold in screening into mbe | 18 February 2020, 11:04:04 UTC |
| 975cec8 | Janus Juul Eriksen | 17 February 2020, 22:18:41 UTC | optimised screening further | 17 February 2020, 22:18:41 UTC |
| f625b35 | Janus Juul Eriksen | 17 February 2020, 20:11:42 UTC | restart fixes | 17 February 2020, 20:11:42 UTC |
| 77411b7 | Janus Juul Eriksen | 17 February 2020, 16:24:59 UTC | update output | 17 February 2020, 16:24:59 UTC |
| e33385f | Janus Juul Eriksen | 17 February 2020, 15:09:58 UTC | WIP: purging ready for testing. | 17 February 2020, 15:09:58 UTC |
| 04bf99b | Janus Juul Eriksen | 17 February 2020, 14:56:03 UTC | WIP: purging pt 2 | 17 February 2020, 14:56:03 UTC |
| d85ac92 | Janus Juul Eriksen | 17 February 2020, 13:41:28 UTC | WIP: purging | 17 February 2020, 13:41:28 UTC |
| d467933 | Janus Juul Eriksen | 16 February 2020, 14:57:12 UTC | WIP: restart (after each order) + changed screen_results function | 16 February 2020, 14:57:12 UTC |
| 09383bf | Janus Juul Eriksen | 15 February 2020, 14:46:42 UTC | update results.py | 15 February 2020, 14:46:42 UTC |
| 77c23e1 | Janus Juul Eriksen | 15 February 2020, 14:32:40 UTC | WIP: screening works | 15 February 2020, 14:32:40 UTC |
| 98b5179 | Janus Juul Eriksen | 15 February 2020, 14:08:55 UTC | WIP: hashes done | 15 February 2020, 14:08:55 UTC |
| db4e9f1 | Janus Juul Eriksen | 14 February 2020, 15:12:42 UTC | WIP: dipoles | 14 February 2020, 15:12:42 UTC |
| 475e9a5 | Janus Juul Eriksen | 14 February 2020, 14:24:08 UTC | WIP: increments | 14 February 2020, 14:24:08 UTC |
| 3fbf728 | Janus Juul Eriksen | 14 February 2020, 10:11:20 UTC | Merge branch 'new_screen' into dev | 14 February 2020, 10:11:20 UTC |
| 370d598 | Janus Juul Eriksen | 13 February 2020, 10:17:43 UTC | polish | 13 February 2020, 10:17:43 UTC |
| 53d16a7 | Janus Juul Eriksen | 13 February 2020, 10:02:20 UTC | fixes for non-vac refs | 13 February 2020, 10:02:20 UTC |
| 581fbd0 | Janus Juul Eriksen | 12 February 2020, 16:04:55 UTC | Merge branch 'dev' into new_screen | 12 February 2020, 16:04:55 UTC |
| a3277a1 | Janus Juul Eriksen | 12 February 2020, 16:04:38 UTC | Merge branch 'master' into dev | 12 February 2020, 16:04:38 UTC |
| ddd9e43 | Janus Juul Eriksen | 12 February 2020, 16:04:14 UTC | Merge branch 'dev' | 12 February 2020, 16:04:14 UTC |
| 7739847 | Janus Juul Eriksen | 12 February 2020, 16:03:49 UTC | Merge branch 'new_screen' into dev | 12 February 2020, 16:03:49 UTC |
| 1742a91 | Janus Juul Eriksen | 12 February 2020, 16:01:09 UTC | doctests in mbe.py | 12 February 2020, 16:01:09 UTC |
| b5b8e4e | Janus Juul Eriksen | 12 February 2020, 15:20:59 UTC | doctests in tools.py | 12 February 2020, 15:20:59 UTC |
| 59ac525 | Janus Juul Eriksen | 12 February 2020, 14:19:36 UTC | fix doctests in kernel.py | 12 February 2020, 14:19:36 UTC |
| 72c89a6 | Janus Juul Eriksen | 11 February 2020, 15:25:05 UTC | change handling of dipole integrals | 11 February 2020, 15:25:05 UTC |
| eba8b2b | Janus Juul Eriksen | 07 February 2020, 15:57:42 UTC | one more fix | 07 February 2020, 15:57:42 UTC |
| 1794f6f | Janus Juul Eriksen | 07 February 2020, 15:55:41 UTC | stupid bugfix | 07 February 2020, 15:55:41 UTC |
| f3e451c | Janus Juul Eriksen | 07 February 2020, 15:50:05 UTC | README update | 07 February 2020, 15:50:05 UTC |
| 935bf76 | Janus Juul Eriksen | 30 January 2020, 09:06:07 UTC | rst works for pi-pruning | 30 January 2020, 09:06:07 UTC |
