| 38b960c | heike | 27 July 2023, 13:53:39 UTC | Merge branch 'master' of github.com:qmcurrents/gimic | 27 July 2023, 13:53:39 UTC |
| a1856a5 | heike | 27 July 2023, 13:53:20 UTC | corrected some typos | 27 July 2023, 13:53:20 UTC |
| 75358c8 | Radovan Bast | 25 July 2023, 11:53:55 UTC | DOI now links to latest version | 25 July 2023, 11:53:55 UTC |
| 8936e11 | Radovan Bast | 25 July 2023, 11:52:21 UTC | clarify how to find the DOI page | 25 July 2023, 11:52:21 UTC |
| 0162c06 | Radovan Bast | 25 July 2023, 11:28:53 UTC | fix typo and add author and bump version | 25 July 2023, 11:28:53 UTC |
| 3f174e9 | heike | 25 July 2023, 11:18:37 UTC | included missing author | 25 July 2023, 11:18:37 UTC |
| b38209b | Radovan Bast | 24 July 2023, 21:34:10 UTC | recommended code citation | 24 July 2023, 21:34:10 UTC |
| 1d6f577 | Radovan Bast | 24 July 2023, 21:09:55 UTC | update info box | 24 July 2023, 21:09:55 UTC |
| 980befa | Radovan Bast | 24 July 2023, 21:09:44 UTC | fix version and release date | 24 July 2023, 21:09:44 UTC |
| 27a3071 | Radovan Bast | 24 July 2023, 13:14:55 UTC | rename container file name for less confusion | 24 July 2023, 13:14:55 UTC |
| f65dcf0 | Radovan Bast | 21 July 2023, 08:43:11 UTC | small modifications in CITATION.cff | 21 July 2023, 08:43:11 UTC |
| 2429705 | Radovan Bast | 20 July 2023, 12:54:18 UTC | add .zenodo.json generated by: $ cffconvert -f zenodo > .zenodo.json | 20 July 2023, 12:54:18 UTC |
| cbd8487 | Radovan Bast | 20 July 2023, 12:49:37 UTC | add cff validate script | 20 July 2023, 12:49:37 UTC |
| 2664d59 | Radovan Bast | 20 July 2023, 12:49:26 UTC | rm trailing whitespace | 20 July 2023, 12:49:26 UTC |
| 35fd833 | Radovan Bast | 20 July 2023, 12:46:33 UTC | saving my container that I use for testing/debugging | 20 July 2023, 12:46:33 UTC |
| 38f8896 | Radovan Bast | 20 July 2023, 11:59:17 UTC | Merge pull request #302 from qmcurrents/radovan/fix-mem-leak delete silly unused old code which lead to a memory leak; closes #300 | 20 July 2023, 11:59:17 UTC |
| 0ebb8be | Radovan Bast | 20 July 2023, 11:43:13 UTC | delete silly unused old code which lead to a memory leak; closes #300 | 20 July 2023, 11:48:45 UTC |
| faee3d5 | Radovan Bast | 20 July 2023, 11:48:19 UTC | Merge pull request #301 from qmcurrents/radovan/pin-versions pin cython and bump runtest | 20 July 2023, 11:48:19 UTC |
| c381746 | Radovan Bast | 20 July 2023, 11:44:26 UTC | pin cython and bump runtest | 20 July 2023, 11:44:26 UTC |
| 8703651 | heike | 11 June 2023, 12:49:06 UTC | added Teemu | 11 June 2023, 12:49:06 UTC |
| 47f6230 | heike | 11 June 2023, 12:36:01 UTC | Merge branch 'master' of github.com:qmcurrents/gimic | 11 June 2023, 12:36:01 UTC |
| 35bc153 | heike | 11 June 2023, 12:34:17 UTC | added first version of cff file | 11 June 2023, 12:34:17 UTC |
| 9bf6caa | Radovan Bast | 11 June 2023, 08:46:10 UTC | Merge pull request #297 from heikef/feature-tool fixed cfour hash issue for two character elements | 11 June 2023, 08:46:10 UTC |
| 03e3384 | Radovan Bast | 05 June 2023, 19:32:23 UTC | test on Python 3.10 | 05 June 2023, 19:32:23 UTC |
| df62377 | heike | 26 March 2023, 10:02:23 UTC | fixed cfour hash issue for two character elements | 26 March 2023, 10:02:23 UTC |
| 4bce2c9 | Radovan Bast | 12 September 2022, 11:47:40 UTC | Merge pull request #292 from tjjarvinen/container Apptainer container support | 12 September 2022, 11:47:40 UTC |
| 17b5cb0 | Teemu Järvinen | 07 September 2022, 15:35:53 UTC | update container definition file | 07 September 2022, 15:35:53 UTC |
| d1a2a0f | Teemu Järvinen | 07 September 2022, 15:31:45 UTC | add sif files to gitignore | 07 September 2022, 15:33:05 UTC |
| acd9aab | Teemu Järvinen | 07 September 2022, 14:26:33 UTC | Add guide on how to build and use container | 07 September 2022, 15:33:05 UTC |
| 155cd2c | Teemu Järvinen | 07 September 2022, 13:18:29 UTC | remove broken symbolic link | 07 September 2022, 13:18:29 UTC |
| f08af9c | Teemu Järvinen | 07 September 2022, 13:17:58 UTC | Apptainer definition file | 07 September 2022, 13:17:58 UTC |
| 26302ed | Radovan Bast | 03 December 2021, 02:45:49 UTC | Merge pull request #291 from bast/radovan/github-actions move testing from travis to github actions; closes #290 | 03 December 2021, 02:45:49 UTC |
| 3f95212 | Radovan Bast | 03 December 2021, 02:44:59 UTC | Merge pull request #289 from bast/update-runtest update runtest dependency to latest version | 03 December 2021, 02:44:59 UTC |
| b4c3ed6 | Radovan Bast | 29 November 2021, 01:06:57 UTC | move testing from travis to github actions; closes #290 | 29 November 2021, 01:06:57 UTC |
| 49da45a | Radovan Bast | 28 November 2021, 23:47:52 UTC | update runtest dependency to latest version | 28 November 2021, 23:47:52 UTC |
| 1d38e1a | Radovan Bast | 01 June 2021, 11:44:32 UTC | use runtest v2.2.2 (got few bugfixes) (#286) | 01 June 2021, 11:44:32 UTC |
| 7d79e5f | Radovan Bast | 13 May 2021, 15:15:40 UTC | Merge pull request #285 from heikef/feature-numgrid adapted script to new NumGrid API | 13 May 2021, 15:15:40 UTC |
| 7d3cd5b | heike | 13 May 2021, 13:41:27 UTC | added new references to the citation list | 13 May 2021, 13:41:27 UTC |
| f422365 | heike | 13 May 2021, 13:11:57 UTC | adapted script to new NumGrid API | 13 May 2021, 13:11:57 UTC |
| 6c574ed | Heike Fliegl | 20 December 2020, 12:42:01 UTC | added gauge origin shift as test feature (#283) | 20 December 2020, 12:42:01 UTC |
| ce1e6e5 | Radovan Bast | 06 December 2020, 20:44:22 UTC | add Python3_NumPy_INCLUDE_DIRS to include_directories (#282) part of #280 | 06 December 2020, 20:44:22 UTC |
| dc49fc9 | Radovan Bast | 06 December 2020, 20:30:05 UTC | when looking for cython try both "cython" and "cython3" (#281) this is part of #280 | 06 December 2020, 20:30:05 UTC |
| d4a9a63 | lnw | 06 December 2020, 08:55:28 UTC | Remove cmake2 / python2 (#278) * main part of removing cmake2 and always finding python3 * delete some more of findpython * travis * travis: libpython * travis: libpython, second try * travis: third try * python3: fourth try * python3: Popen only has an encoding starting at 3.6 Co-authored-by: Lukas N Wirz <lukas.wirz@helsinki.fi> | 06 December 2020, 08:55:28 UTC |
| bf6f836 | Heike Fliegl | 05 December 2020, 12:33:04 UTC | added test for magnetizability and shieldings closes #273 and #272 (#279) * added test for magnetizability * included check for shielding constants closes #272 and #273 | 05 December 2020, 12:33:04 UTC |
| 053f129 | Heike Fliegl | 03 December 2020, 19:23:19 UTC | Feature collect atomic contributions (#276) * worked on magnetizability and shielding tensor integrand visualization * added collection of positive and negative contributions to shielding constants and magnetizability * added atomic contribution collection to shielding constant * added atomic contributions to magnetizability | 03 December 2020, 19:23:19 UTC |
| a697326 | Heike Fliegl | 16 October 2020, 07:31:42 UTC | worked on magnetizability and shielding tensor integrand visualization (#270) | 16 October 2020, 07:31:42 UTC |
| 2912f9d | Radovan Bast | 15 April 2020, 17:01:48 UTC | Merge pull request #269 from heikef/feature-unit added SI unit conversion to magnetizability calculation | 15 April 2020, 17:01:48 UTC |
| df0381f | Heike Fliegl | 15 April 2020, 16:17:17 UTC | added SI unit conversion to magnetizability calculation | 15 April 2020, 16:17:17 UTC |
| 3a5f0eb | Radovan Bast | 30 July 2019, 10:26:20 UTC | Merge pull request #266 from lnw/master check if some files even exist, before reading. … | 30 July 2019, 10:26:20 UTC |
| 43442dd | lnw | 30 July 2019, 08:53:00 UTC | check if some files even exist, before reading. Reduces the number of confused users. | 30 July 2019, 08:53:00 UTC |
| f272818 | Radovan Bast | 25 July 2019, 12:41:02 UTC | Merge pull request #265 from heikef/fix-thresh fixed test issue closes #261 | 25 July 2019, 12:41:02 UTC |
| 16bdc26 | root | 25 July 2019, 12:16:37 UTC | fixed test issue closes #261 | 25 July 2019, 12:16:37 UTC |
| 90822aa | lnw | 25 June 2019, 08:23:35 UTC | shrink read grid test (#262) | 25 June 2019, 08:23:35 UTC |
| fbc2aad | Radovan Bast | 17 June 2019, 08:05:42 UTC | Merge pull request #259 from lnw/more-vtu vtu etc: more features, fewer bugs | 17 June 2019, 08:05:42 UTC |
| 8288791 | lnw | 17 June 2019, 07:40:51 UTC | vtu etc: more features, fewer bugs | 17 June 2019, 07:40:51 UTC |
| d7a927c | lnw | 13 June 2019, 21:47:26 UTC | unstructured grid gen (#258) | 13 June 2019, 21:47:26 UTC |
| 825bd42 | pcjaakko | 11 June 2019, 19:02:37 UTC | Python3, remove ecp, sort orbitals (#253) * turbo2gimmic.py now runs on python3 * Added a script to reorder the basis file. Made turbo2gimmic run on python3 and make it remove ecp's from the basis file. * sortorbitals.py no longer touches the ecp block added "sys.path.append('@PYTHON_INSDIR@') to turbo2gimmic.py * Used a dictionary for ordering orbitals. Made the program quit without writing changes if there seems to be something wrong with the basis file. * closes #154 | 11 June 2019, 19:02:37 UTC |
| 3c1174e | Radovan Bast | 11 June 2019, 15:59:47 UTC | Merge pull request #257 from lnw/doc-additions some additions to the documentation | 11 June 2019, 15:59:47 UTC |
| e7583d2 | lnw | 11 June 2019, 14:25:30 UTC | typo | 11 June 2019, 14:25:30 UTC |
| 6838f4b | lnw | 11 June 2019, 14:23:44 UTC | some additions the the visualisation-doc | 11 June 2019, 14:23:44 UTC |
| 67cfdef | lnw | 09 June 2019, 08:40:20 UTC | enable unstructured grid printing, test (#254) * adapt vtu test * reference * some explanation * vtu: an actual how-to * spell check, break paragraphs into lines | 09 June 2019, 08:40:20 UTC |
| 36b9a09 | lnw | 02 June 2019, 14:21:56 UTC | fix vti file export (#249) * fix bug in vti file format definition * cubes of zero-thickness need special treatment * adapted read grid test | 02 June 2019, 14:21:56 UTC |
| 29bbfaf | Heike Fliegl | 28 May 2019, 19:37:26 UTC | Merge pull request #251 from mariavd/mariavd-docs-update Updated the docs on the gimic input file and its usage | 28 May 2019, 19:37:26 UTC |
| 26e9855 | Maria Dimitrova | 28 May 2019, 17:50:12 UTC | Merge branch 'master' of github.com:qmcurrents/gimic into mariavd-docs-update | 28 May 2019, 17:50:12 UTC |
| acd8eee | mariavd | 16 October 2018, 09:12:37 UTC | Updated the docs on the gimic input file and its usage | 28 May 2019, 12:01:33 UTC |
| a25c417 | Heike Fliegl | 22 May 2019, 18:51:14 UTC | Merge pull request #248 from mariavd/scripts-update Bugfixes and improvements to the bash scripts | 22 May 2019, 18:51:14 UTC |
| 3141775 | mariavd | 22 February 2019, 09:51:12 UTC | Bugfixes and improvements to the bash scripts Current profile re-plotted when crit_pts is called Fixed: the y axis on the plot is divided by slice width The y axis, not the x axis should be scaled by delta typo in the plotting command Renamed the parameter MF to B in the scripts; another way of calculating the guess for the fixed point Changed the label diatropic and paratropic to positive and negative | 22 May 2019, 15:09:02 UTC |
| dfa0011 | Heike Fliegl | 03 May 2019, 14:03:09 UTC | Merge pull request #247 from heikef/feature-citation included NumGrid to reference list | 03 May 2019, 14:03:09 UTC |
| 8915c04 | Heike Fliegl | 03 May 2019, 13:56:16 UTC | included NumGrid to reference list | 03 May 2019, 13:56:16 UTC |
| 6080451 | Heike Fliegl | 03 May 2019, 13:30:06 UTC | Merge pull request #246 from bast/valgrind-tests simpler and more robust valgrind tests; closes #245 | 03 May 2019, 13:30:06 UTC |
| e7927b6 | Radovan Bast | 03 May 2019, 10:22:29 UTC | simpler and more robust valgrind tests; closes #245 not anymore going the detour via runtest to check valgrind logs | 03 May 2019, 10:22:29 UTC |
| 3fa6252 | Heike Fliegl | 02 May 2019, 19:12:53 UTC | Merge pull request #244 from heikef/feature-citation added citation information into README.md closes #235 | 02 May 2019, 19:12:53 UTC |
| 7c21c89 | Heike Fliegl | 02 May 2019, 15:39:48 UTC | added information about the citation for the G09 interface | 02 May 2019, 15:39:48 UTC |
| eda63ac | Heike Fliegl | 02 May 2019, 15:34:29 UTC | added citation information into README.md closes #235 | 02 May 2019, 15:34:29 UTC |
| d309ab2 | Heike Fliegl | 22 April 2019, 20:37:17 UTC | Merge pull request #240 from heikef/feature-numgrid Feature numgrid | 22 April 2019, 20:37:17 UTC |
| 79fe7ba | Heike Fliegl | 22 April 2019, 17:59:37 UTC | added README file | 22 April 2019, 17:59:37 UTC |
| 22bec5f | Heike Fliegl | 22 April 2019, 17:51:13 UTC | changed some file handling | 22 April 2019, 17:51:13 UTC |
| 93afadc | Heike Fliegl | 21 April 2019, 16:36:24 UTC | removed numgrid from requirements.txt file because of TravisCI problems | 21 April 2019, 16:36:24 UTC |
| cfa10d8 | Heike Fliegl | 21 April 2019, 14:36:21 UTC | included 3D integration for magnetizability and shielding constants | 21 April 2019, 14:36:21 UTC |
| 5a4c7f3 | Heike Fliegl | 20 April 2019, 18:07:27 UTC | fixed print out | 20 April 2019, 18:07:27 UTC |
| 105a173 | Heike Fliegl | 20 April 2019, 17:22:13 UTC | fixed int and float requests | 20 April 2019, 17:22:13 UTC |
| d27275a | Heike Fliegl | 20 April 2019, 16:12:43 UTC | included MOL file only for test purpose | 20 April 2019, 16:12:43 UTC |
| a3e98a7 | Heike Fliegl | 20 April 2019, 16:09:57 UTC | first attempt to include numgrid | 20 April 2019, 16:09:57 UTC |
| 2fbed0b | Radovan Bast | 14 April 2019, 17:29:44 UTC | Merge pull request #237 from heikef/feature-paraview added paraview state file for vector plot | 14 April 2019, 17:29:44 UTC |
| 9edcb14 | Heike Fliegl | 14 April 2019, 17:18:59 UTC | removed obsolete 2D example folder | 14 April 2019, 17:18:59 UTC |
| a99ceb7 | Heike Fliegl | 14 April 2019, 16:38:04 UTC | added paraview state file for vector plot | 14 April 2019, 16:52:30 UTC |
| ee977da | Radovan Bast | 14 April 2019, 16:09:28 UTC | Merge pull request #234 from heikef/feature-new-python3 shared conversion script for cml file courtesy of M. Dimitrova | 14 April 2019, 16:09:28 UTC |
| 26ae2d0 | Heike Fliegl | 14 April 2019, 13:17:10 UTC | shared conversion script for cml file courtesy of M. Dimitrova | 14 April 2019, 13:17:10 UTC |
| dbb6784 | Heike Fliegl | 10 April 2019, 19:37:42 UTC | Merge pull request #231 from bast/gaussian2gimic update files we received from @vliegeois; closes #230 | 10 April 2019, 19:37:42 UTC |
| 1b37e68 | Radovan Bast | 10 April 2019, 11:09:07 UTC | update files we received from @vliegeois; closes #230 | 10 April 2019, 11:09:07 UTC |
| 8a29fc8 | Radovan Bast | 07 April 2019, 11:28:01 UTC | Merge pull request #228 from heikef/feature-new-python3 adapted getkw.py and gimic.py.in to python3 closes #54 | 07 April 2019, 11:28:01 UTC |
| 9c450ec | Heike Fliegl | 07 April 2019, 11:19:20 UTC | removed debug output | 07 April 2019, 11:19:20 UTC |
| c5aab17 | Heike Fliegl | 07 April 2019, 10:47:55 UTC | removed old python 2 scripts | 07 April 2019, 10:47:55 UTC |
| 73b988a | Heike Fliegl | 07 April 2019, 07:15:24 UTC | changed header from all python scripts | 07 April 2019, 07:15:24 UTC |
| 0c2cb2c | Heike Fliegl | 06 April 2019, 09:46:00 UTC | adapted python run scripts to python 3 | 06 April 2019, 12:33:33 UTC |
| 343ef47 | Heike Fliegl | 04 April 2019, 13:53:41 UTC | adapted getkw.py and gimic.py.in to python3 closes #54 | 04 April 2019, 13:53:41 UTC |
| ca756fa | Radovan Bast | 31 March 2019, 17:34:35 UTC | Valgrid tests are optional (#226) * instead of foreach use a helper function to run tests * valgrind tests are by default not run; closes #219 on Travis CI we explicitly ask for Valgrind tests | 31 March 2019, 17:34:35 UTC |
| 61c1241 | Radovan Bast | 31 March 2019, 14:57:03 UTC | Merge pull request #225 from heikef/feature-jmod2 fixed jmod = off flag closes #222 | 31 March 2019, 14:57:03 UTC |
| ef368b8 | Heike Fliegl | 31 March 2019, 14:44:21 UTC | fixed jmod = off flag closes #222 | 31 March 2019, 14:44:21 UTC |
| bc6da61 | Radovan Bast | 30 March 2019, 18:18:19 UTC | Merge pull request #223 from heikef/feature-update-docu added Mac installation guide | 30 March 2019, 18:18:19 UTC |
