| 49d19e3 | Janus Juul Eriksen | 24 February 2017, 23:07:20 UTC | in energy_summation_par: do explicit Reduce+Bcast instead of Allreduce | 24 February 2017, 23:07:20 UTC |
| d93a6ad | Janus Juul Eriksen | 24 February 2017, 22:58:17 UTC | second part of time_plot: MPI timings also implemented. | 24 February 2017, 22:58:17 UTC |
| 284d5cc | Janus Juul Eriksen | 24 February 2017, 22:01:41 UTC | add a few comments in bg_mpi_time.py | 24 February 2017, 22:01:41 UTC |
| 7d9318e | Janus Juul Eriksen | 24 February 2017, 21:39:32 UTC | impl. first part of time_plot: phase timings | 24 February 2017, 21:39:32 UTC |
| dcda4c0 | Janus Juul Eriksen | 24 February 2017, 13:51:56 UTC | Merge branch 'impr_mpi_timings' | 24 February 2017, 13:51:56 UTC |
| 2a9c926 | Janus Juul Eriksen | 24 February 2017, 13:10:02 UTC | polish | 24 February 2017, 13:10:02 UTC |
| 7af4f38 | Janus Juul Eriksen | 24 February 2017, 13:04:18 UTC | polish | 24 February 2017, 13:04:18 UTC |
| 722832c | Janus Juul Eriksen | 24 February 2017, 13:02:41 UTC | create bg_time.py + store calc. timings in mol dict | 24 February 2017, 13:02:41 UTC |
| c0fd15a | Janus Juul Eriksen | 24 February 2017, 12:12:59 UTC | bugfixes + finish summary print-out | 24 February 2017, 12:12:59 UTC |
| e216f50 | Janus Juul Eriksen | 23 February 2017, 15:05:31 UTC | polish to print_ref_end routine | 23 February 2017, 15:05:31 UTC |
| ced3055 | Janus Juul Eriksen | 23 February 2017, 15:04:10 UTC | move summary print-out to bg_summary.py | 23 February 2017, 15:04:10 UTC |
| aedd1db | Janus Juul Eriksen | 23 February 2017, 14:45:38 UTC | split init_timings into phase and mpi part | 23 February 2017, 14:45:38 UTC |
| 13bf2b3 | Janus Juul Eriksen | 23 February 2017, 14:17:28 UTC | new mpi timings in place | 23 February 2017, 14:17:28 UTC |
| ffcb454 | Janus Juul Eriksen | 23 February 2017, 13:25:55 UTC | ongoing work on new mpi timings | 23 February 2017, 13:25:55 UTC |
| dfc2e59 | Janus Juul Eriksen | 23 February 2017, 11:13:31 UTC | tmp commit before changing mpi timings to new routine | 23 February 2017, 11:13:31 UTC |
| 4a44325 | Janus Juul Eriksen | 23 February 2017, 09:00:43 UTC | impl. timer_phase() and timer_mpi() functions. | 23 February 2017, 09:00:43 UTC |
| 1eca56f | Janus Juul Eriksen | 22 February 2017, 21:39:48 UTC | print node info *after* program header. | 22 February 2017, 21:39:48 UTC |
| 59a1f24 | Janus Juul Eriksen | 22 February 2017, 21:30:19 UTC | first take on phase timings print-out | 22 February 2017, 21:30:19 UTC |
| acbb121 | Janus Juul Eriksen | 22 February 2017, 20:34:13 UTC | impl. first part of print-out. | 22 February 2017, 20:34:13 UTC |
| f336736 | Janus Juul Eriksen | 22 February 2017, 12:51:58 UTC | tmp commit. working on collect_mpi_timings | 22 February 2017, 12:51:58 UTC |
| cecb892 | Janus Juul Eriksen | 22 February 2017, 12:23:37 UTC | remove *_slave and *_master time labels. | 22 February 2017, 12:23:37 UTC |
| 29d82b6 | Janus Juul Eriksen | 22 February 2017, 12:13:13 UTC | updated mpi time labels. | 22 February 2017, 12:13:13 UTC |
| ff883d3 | Janus Juul Eriksen | 22 February 2017, 09:58:25 UTC | make collect_mpi_timings rout (to replace red_mpi_timings later on) | 22 February 2017, 09:58:25 UTC |
| ef9d807 | Janus Juul Eriksen | 22 February 2017, 09:30:35 UTC | collect time_tot | 22 February 2017, 09:30:35 UTC |
| 6feb823 | Janus Juul Eriksen | 22 February 2017, 09:18:29 UTC | make init_mpi_timings rout | 22 February 2017, 09:18:29 UTC |
| 203da65 | Janus Juul Eriksen | 22 February 2017, 08:50:21 UTC | add new files: bg_mpi_misc.py and bg_mpi_time.py | 22 February 2017, 08:50:21 UTC |
| e688907 | Janus Juul Eriksen | 22 February 2017, 08:41:45 UTC | rename: *_utilities.py to *_utils.py | 22 February 2017, 08:41:45 UTC |
| 28c030a | Janus Juul Eriksen | 21 February 2017, 16:49:32 UTC | clean-up slave and master timings in bg_mpi_main.py | 21 February 2017, 16:49:32 UTC |
| b910462 | Janus Juul Eriksen | 21 February 2017, 16:02:27 UTC | Merge branch 'impr_mpi_scheme' into 'master' Impr mpi scheme See merge request !11 | 21 February 2017, 16:02:27 UTC |
| 012c561 | Janus Juul Eriksen | 21 February 2017, 16:01:34 UTC | finish up clean-up. | 21 February 2017, 16:01:34 UTC |
| e846d59 | Janus Juul Eriksen | 21 February 2017, 14:52:39 UTC | new mpi scheme seems to work. clean-up needed. | 21 February 2017, 14:52:39 UTC |
| 7b09bb6 | Janus Juul Eriksen | 21 February 2017, 08:51:46 UTC | changed energy_summation_par | 21 February 2017, 08:51:46 UTC |
| 8cef6c5 | Janus Juul Eriksen | 20 February 2017, 14:14:47 UTC | Merge branch 'new_data_struct' into 'master' New data struct See merge request !10 | 20 February 2017, 14:14:47 UTC |
| 9eb69ff | Janus Juul Eriksen | 20 February 2017, 14:13:52 UTC | small cosmetic change | 20 February 2017, 14:13:52 UTC |
| 62fefa7 | Janus Juul Eriksen | 20 February 2017, 14:11:56 UTC | finished numpy stuff (work remains on the mpi version) | 20 February 2017, 14:11:56 UTC |
| be25d94 | Janus Juul Eriksen | 20 February 2017, 13:40:27 UTC | switch to numpy arrays for tuple and energy_inc | 20 February 2017, 13:40:27 UTC |
| 7b39c2a | Janus Juul Eriksen | 20 February 2017, 11:29:11 UTC | preparation for numpy arrays. | 20 February 2017, 11:29:11 UTC |
| 8d414ca | Janus Juul Eriksen | 20 February 2017, 08:39:47 UTC | changed handling and layout of tuples and energy_inc lists | 20 February 2017, 08:39:47 UTC |
| 669accd | Janus Juul Eriksen | 19 February 2017, 11:42:58 UTC | rename: e_tot -> prim_energy + e_corr -> corr_energy | 19 February 2017, 11:42:58 UTC |
| 14ce375 | Janus Juul Eriksen | 17 February 2017, 22:37:31 UTC | Merge branch 'new_bg_order' into 'master' New bg order See merge request !9 | 17 February 2017, 22:37:31 UTC |
| 8dab373 | Janus Juul Eriksen | 17 February 2017, 15:15:28 UTC | impl. first take on mpi version of energy_summation. | 17 February 2017, 15:15:28 UTC |
| 5a47b0c | Janus Juul Eriksen | 17 February 2017, 10:13:13 UTC | yet new version of energy_summation with list_iterator | 17 February 2017, 10:13:13 UTC |
| 9bfe8fa | Janus Juul Eriksen | 17 February 2017, 09:35:42 UTC | new version of energy_summation routine in place | 17 February 2017, 09:35:42 UTC |
| 759041f | Janus Juul Eriksen | 17 February 2017, 08:13:45 UTC | rename: energy_calc_* -> energy_kernel_* + bg_order -> energy_summation | 17 February 2017, 08:13:45 UTC |
| 2b39f65 | Janus Juul Eriksen | 17 February 2017, 07:53:32 UTC | Merge branch 'new_orb_generator' into 'master' New orb generator See merge request !8 | 17 February 2017, 07:53:32 UTC |
| fa29489 | Janus Juul Eriksen | 17 February 2017, 07:52:26 UTC | polish of mpi impl. of orb_generation. | 17 February 2017, 07:52:26 UTC |
| 3e76425 | Janus Juul Eriksen | 16 February 2017, 12:23:34 UTC | sort tup[k-1] at the end of orb_generator_master | 16 February 2017, 12:23:34 UTC |
| 4558024 | Janus Juul Eriksen | 16 February 2017, 12:15:34 UTC | impl. mpi version of new orb_generator | 16 February 2017, 12:15:34 UTC |
| c7546c6 | Janus Juul Eriksen | 16 February 2017, 11:39:23 UTC | time also call to bg_order | 16 February 2017, 11:39:23 UTC |
| dd8aad7 | Janus Juul Eriksen | 16 February 2017, 11:20:54 UTC | adapt module imports to new mpi file structure | 16 February 2017, 11:20:54 UTC |
| 1ddc0ff | Janus Juul Eriksen | 16 February 2017, 10:36:11 UTC | work on mpi - split main mpi file | 16 February 2017, 10:36:11 UTC |
| d77d0b7 | Janus Juul Eriksen | 16 February 2017, 09:13:18 UTC | new orb_generator in place | 16 February 2017, 09:13:18 UTC |
| a15704f | Janus Juul Eriksen | 15 February 2017, 13:26:38 UTC | bump version from 0.3 to 0.4 | 15 February 2017, 13:26:38 UTC |
| a3d2031 | Janus Juul Eriksen | 15 February 2017, 13:16:20 UTC | Merge branch 'miscellaneous' into 'master' Miscellaneous See merge request !7 | 15 February 2017, 13:16:20 UTC |
| f4011b2 | Janus Juul Eriksen | 15 February 2017, 08:43:23 UTC | bugfix for piping of stdout to stdout.out | 15 February 2017, 08:43:23 UTC |
| e87033e | Janus Juul Eriksen | 15 February 2017, 08:26:13 UTC | fix to mpi_time_work: reduce before (potential) ref calc | 15 February 2017, 08:26:13 UTC |
| d144077 | Janus Juul Eriksen | 15 February 2017, 07:35:33 UTC | update examples/input-param.inp | 15 February 2017, 07:35:33 UTC |
| 39e1156 | Janus Juul Eriksen | 15 February 2017, 07:34:26 UTC | remove the whole *[0] unnecessary layer from all the lists. | 15 February 2017, 07:34:26 UTC |
| 22ae5ea | Janus Juul Eriksen | 14 February 2017, 15:17:40 UTC | polish | 14 February 2017, 15:17:40 UTC |
| d720e0f | Janus Juul Eriksen | 14 February 2017, 14:47:48 UTC | del tmp lists in bg_orbitals.py | 14 February 2017, 14:47:48 UTC |
| 4fbc0f1 | Janus Juul Eriksen | 14 February 2017, 14:28:10 UTC | put call to master energy routine inside bg_energy | 14 February 2017, 14:28:10 UTC |
| bad8a1c | Janus Juul Eriksen | 14 February 2017, 14:17:53 UTC | polish | 14 February 2017, 14:17:53 UTC |
| be948ee | Janus Juul Eriksen | 14 February 2017, 14:07:16 UTC | polish | 14 February 2017, 14:07:16 UTC |
| 5b98441 | Janus Juul Eriksen | 14 February 2017, 14:03:02 UTC | switched to bg_plotting.py | 14 February 2017, 14:03:02 UTC |
| e535aeb | Janus Juul Eriksen | 14 February 2017, 13:54:07 UTC | switched to bg_orbitals.py | 14 February 2017, 13:54:07 UTC |
| 70c78e1 | Janus Juul Eriksen | 14 February 2017, 13:32:56 UTC | swtiched to bg_mpi_* | 14 February 2017, 13:32:56 UTC |
| a56fb2a | Janus Juul Eriksen | 14 February 2017, 12:36:26 UTC | switched to bg_driver.py | 14 February 2017, 12:36:26 UTC |
| ae8ae9a | Janus Juul Eriksen | 14 February 2017, 12:31:53 UTC | switched to bg_info.py | 14 February 2017, 12:31:53 UTC |
| da95332 | Janus Juul Eriksen | 14 February 2017, 12:27:02 UTC | swtiched to bg_energy.py | 14 February 2017, 12:27:02 UTC |
| 10706c8 | Janus Juul Eriksen | 14 February 2017, 12:17:49 UTC | switched to bg_utilities.py | 14 February 2017, 12:17:49 UTC |
| 10dd365 | Janus Juul Eriksen | 14 February 2017, 12:09:26 UTC | switched to bg_cfour.py | 14 February 2017, 12:09:26 UTC |
| d62349a | Janus Juul Eriksen | 14 February 2017, 12:03:59 UTC | switched to bg_main.py and bg_print.py | 14 February 2017, 12:03:59 UTC |
| 93f432f | Janus Juul Eriksen | 14 February 2017, 10:33:45 UTC | Merge branch 'miscellaneous' of gitlab.com:januseriksen/inc-corr into miscellaneous | 14 February 2017, 10:33:45 UTC |
| 7179361 | Janus Juul Eriksen | 14 February 2017, 10:32:50 UTC | don't remove slave env when mpi_parallel == False | 14 February 2017, 10:32:50 UTC |
| b9d71a8 | Janus Juul Eriksen | 14 February 2017, 10:31:48 UTC | don't bcast any mpifpy objects (here: MPI comm world) | 14 February 2017, 10:31:48 UTC |
| 562c314 | Janus Juul Eriksen | 14 February 2017, 10:31:16 UTC | bugfix for basis set input | 14 February 2017, 10:31:16 UTC |
| dc0c72a | Janus Juul Eriksen | 14 February 2017, 10:30:42 UTC | bugfix for corr_thres = 0.0 % | 14 February 2017, 10:30:42 UTC |
| 90d62fc | Janus Juul Eriksen | 14 February 2017, 10:30:15 UTC | bugfix to when input corr_order is too high. | 14 February 2017, 10:30:15 UTC |
| 0843df3 | Janus Juul Eriksen | 13 February 2017, 13:49:59 UTC | way too many changes for one commit. | 13 February 2017, 13:49:59 UTC |
| 57cfc1d | Janus Juul Eriksen | 13 February 2017, 12:19:14 UTC | removing general routines | 13 February 2017, 12:19:14 UTC |
| a207e67 | Janus Juul Eriksen | 13 February 2017, 12:18:47 UTC | cleaning up (removing) general routines | 13 February 2017, 12:18:47 UTC |
| a83c77e | Janus Juul Eriksen | 13 February 2017, 10:13:22 UTC | fix to orb_entang_rout for frozen core | 13 February 2017, 10:13:22 UTC |
| d0ddd19 | Janus Juul Eriksen | 13 February 2017, 09:36:32 UTC | don't copy CFOUR executables to scr_dir | 13 February 2017, 09:36:32 UTC |
| 5f7f716 | Janus Juul Eriksen | 10 February 2017, 15:24:57 UTC | updated examples/input-param.inp to current format | 10 February 2017, 15:24:57 UTC |
| 9557cdf | Janus Juul Eriksen | 10 February 2017, 15:17:01 UTC | updated README.md with seaborn note | 10 February 2017, 15:17:01 UTC |
| bc4eb97 | Janus Juul Eriksen | 10 February 2017, 15:15:50 UTC | Merge branch 'mpi_time' into 'master' Mpi time See merge request !6 | 10 February 2017, 15:15:50 UTC |
| 23d7d55 | Janus Juul Eriksen | 10 February 2017, 15:14:34 UTC | impl. new mpi_time_plot and added mpi timingss to print-out | 10 February 2017, 15:14:34 UTC |
| 924348f | Janus Juul Eriksen | 10 February 2017, 13:51:11 UTC | mpi_time_idle, _comm, and _work implemented | 10 February 2017, 13:51:11 UTC |
| 2029ed0 | Janus Juul Eriksen | 10 February 2017, 11:34:51 UTC | Merge branch 'e_contrib_plot' into 'master' E contrib plot See merge request !5 | 10 February 2017, 11:34:51 UTC |
| 1e71367 | Janus Juul Eriksen | 10 February 2017, 11:33:28 UTC | orb_con_plot + new orb_con_abs/rel lists in place. | 10 February 2017, 11:33:28 UTC |
| 9d40e81 | Janus Juul Eriksen | 09 February 2017, 18:34:09 UTC | tmp commit before updating orb_con and plotting rout | 09 February 2017, 18:34:09 UTC |
| 8649f2e | Janus Juul Eriksen | 09 February 2017, 11:06:49 UTC | cosmetic change to calc of orb_con | 09 February 2017, 11:06:49 UTC |
| efbc6bc | Janus Juul Eriksen | 09 February 2017, 10:49:00 UTC | screening with keyword 'screen-tot' works | 09 February 2017, 10:49:00 UTC |
| 7e4ca49 | Janus Juul Eriksen | 09 February 2017, 09:45:59 UTC | total orb con screening seems to work | 09 February 2017, 09:45:59 UTC |
| 1759317 | Janus Juul Eriksen | 08 February 2017, 13:43:39 UTC | first commit towards implementing orb_arr and orb_con | 08 February 2017, 13:43:39 UTC |
| 3f1091f | Janus Juul Eriksen | 08 February 2017, 12:40:35 UTC | tmp commit with work on orb_entang_rout | 08 February 2017, 12:40:35 UTC |
| 56fd76f | Janus Juul Eriksen | 08 February 2017, 08:27:48 UTC | Merge branch 'energy_corr' into 'master' Energy corr See merge request !4 | 08 February 2017, 08:27:48 UTC |
| 3d19f19 | Janus Juul Eriksen | 08 February 2017, 08:26:12 UTC | added header for reference calculation | 08 February 2017, 08:26:12 UTC |
| 8ccc951 | Janus Juul Eriksen | 08 February 2017, 08:22:42 UTC | bugfixes for screened energy correction. | 08 February 2017, 08:22:42 UTC |
| c7cec32 | Janus Juul Eriksen | 07 February 2017, 15:52:03 UTC | bugfix to screening in energy corr. | 07 February 2017, 15:52:03 UTC |
