| 0ffabeb | Radovan Bast | 07 February 2017, 15:10:26 UTC | Merge pull request #27 from mariavd/test-script Corrected the 2D and 3D tests | 07 February 2017, 15:10:26 UTC |
| f63df80 | mariavd | 07 February 2017, 10:24:02 UTC | Corrected the 2D and 3D tests | 07 February 2017, 14:56:51 UTC |
| 385b276 | Radovan Bast | 07 February 2017, 14:51:10 UTC | Merge pull request #26 from heikef/feature-activate-dryrun activated dryrun option | 07 February 2017, 14:51:10 UTC |
| 0d0b457 | Heike Fliegl | 07 February 2017, 14:19:26 UTC | activated dryrun option | 07 February 2017, 14:19:26 UTC |
| 198b6a2 | Radovan Bast | 27 January 2017, 14:33:00 UTC | ignore venv/ | 27 January 2017, 14:33:00 UTC |
| b5d4e4a | Radovan Bast | 27 January 2017, 14:32:31 UTC | document python requirements | 27 January 2017, 14:32:31 UTC |
| d66779a | Radovan Bast | 27 January 2017, 14:31:53 UTC | rm outdated file | 27 January 2017, 14:31:53 UTC |
| ccb98e3 | Heike Fliegl | 23 January 2017, 14:14:49 UTC | Merge pull request #24 from mariavd/visualizations Vectors in jvec.txt, jvec.vti and jmod.txt are no longer converted | 23 January 2017, 14:14:49 UTC |
| 0c77630 | mariavd | 20 January 2017, 13:10:49 UTC | The reference file for testing with C4H4 was missing | 20 January 2017, 13:10:49 UTC |
| e14905e | mariavd | 20 January 2017, 12:04:58 UTC | Added Vincent's correction: remove AU2A from the vector v=jv(:,i+(j-1)*p1+(k-1)*p1*p2) | 20 January 2017, 12:27:16 UTC |
| 130b25f | mariavd | 20 January 2017, 09:52:32 UTC | Applied the NaN correction to all routines | 20 January 2017, 12:27:15 UTC |
| 26e760a | Radovan Bast | 18 January 2017, 23:28:02 UTC | Merge pull request #22 from mariavd/visualizations Fixed the NaN in jvec.vti | 18 January 2017, 23:28:02 UTC |
| c308c95 | mariavd | 18 January 2017, 18:58:07 UTC | Fixed the NaN in jvec.vti | 18 January 2017, 23:15:57 UTC |
| 1534693 | Radovan Bast | 18 January 2017, 22:46:18 UTC | Merge pull request #21 from mariavd/test-script Test scripts for the 2D and 3D current density calculations | 18 January 2017, 22:46:18 UTC |
| 7315211 | mariavd | 18 January 2017, 14:30:22 UTC | Added two testing scripts for 2D and 3D current density calculations | 18 January 2017, 22:34:55 UTC |
| 3a282f6 | mariavd | 13 January 2017, 11:47:16 UTC | Modified the gimic.inp files in the test directories to read the MOL and XDENS files from the upper directory instead of copying the two files. Saves disk space. | 18 January 2017, 22:26:14 UTC |
| 8a20961 | Heike Fliegl | 15 January 2017, 09:21:07 UTC | Merge pull request #18 from heikef/feature-ubuntu-test new try add bug fix ubuntu 16.10 virtualbox | 15 January 2017, 09:21:07 UTC |
| 898f3a6 | Heike Fliegl | 13 January 2017, 13:02:16 UTC | new try add bug fix ubuntu 16.10 virtualbox | 13 January 2017, 13:02:16 UTC |
| d2a8755 | Radovan Bast | 13 January 2017, 11:39:40 UTC | Merge pull request #17 from mariavd/test-script A new attempt for PR for the C4H4 test molecule and the updated test script | 13 January 2017, 11:39:40 UTC |
| 4bf6ac3 | mariavd | 13 January 2017, 09:23:03 UTC | The gimic-test.sh script has been updated to run a test for C4H4 | 13 January 2017, 09:23:03 UTC |
| c1f0e60 | Radovan Bast | 12 January 2017, 09:27:48 UTC | Merge pull request #12 from chandan-qchem/master LSDALTON.INP file for GIMIC files | 12 January 2017, 09:27:48 UTC |
| e14655b | Chandan Kumar | 11 January 2017, 16:24:11 UTC | LSDALTON.INP file for GIMIC files | 11 January 2017, 16:24:11 UTC |
| 6b1deaa | Heike Fliegl | 11 January 2017, 16:12:39 UTC | bug fix in jfield.f90 (#11) | 11 January 2017, 16:12:39 UTC |
| 3332283 | Heike Fliegl | 11 January 2017, 14:45:35 UTC | Merge pull request #10 from bast/radovan/qchem update qchem interface | 11 January 2017, 14:45:34 UTC |
| 0b4a5d0 | Heike Fliegl | 11 January 2017, 14:44:27 UTC | Merge pull request #9 from bast/radovan/gitignore unignore some paths | 11 January 2017, 14:44:27 UTC |
| 2b8ab05 | Radovan Bast | 11 January 2017, 13:56:07 UTC | update qchem interface code is contributed by J. Kussmann | 11 January 2017, 13:59:29 UTC |
| eb61e06 | Radovan Bast | 11 January 2017, 13:58:01 UTC | unignore some paths no idea why these were ignored | 11 January 2017, 13:58:01 UTC |
| 1f2ca81 | Radovan Bast | 09 January 2017, 13:55:51 UTC | Merge pull request #6 from heikef/master included qchem + fermion++ scripts | 09 January 2017, 13:55:51 UTC |
| 024ddb0 | Heike Fliegl | 09 January 2017, 13:52:03 UTC | removed swap file | 09 January 2017, 13:52:03 UTC |
| f5a8923 | Heike Fliegl | 09 January 2017, 13:51:33 UTC | added qchem + fermion++ script | 09 January 2017, 13:51:33 UTC |
| 5b81712 | Radovan Bast | 09 January 2017, 10:22:12 UTC | Merge pull request #5 from mariavd/master Modified the gimic-test.sh script to copy the XDENS and MOL files for the calculation and then delete them | 09 January 2017, 10:22:12 UTC |
| c8e5010 | mariavd | 09 January 2017, 09:48:37 UTC | Merge branch 'master' of github.com:qmcurrents/gimic | 09 January 2017, 09:48:37 UTC |
| aafac9f | mariavd | 09 January 2017, 09:42:52 UTC | Moved the gimic-test script and changed it to copy the MOL and XDENS files to the calculation directory and remove them afterwards to clean. | 09 January 2017, 09:42:52 UTC |
| 72ea118 | mariavd | 09 January 2017, 08:49:05 UTC | Modified the gimic-test.sh script to copy the XDENS and MOL files for the calculation and then delete them | 09 January 2017, 08:49:05 UTC |
| 623357f | Radovan Bast | 06 January 2017, 17:18:12 UTC | Merge pull request #4 from heikef/master included g092gimic and lsdalton2gimic scripts | 06 January 2017, 17:18:12 UTC |
| 38af5a7 | Heike Fliegl | 06 January 2017, 14:49:08 UTC | included lsdalton2gimic script | 06 January 2017, 14:49:08 UTC |
| 630ac07 | Heike Fliegl | 05 January 2017, 17:40:19 UTC | added g092gimic script | 05 January 2017, 17:40:19 UTC |
| b5fcbdf | Radovan Bast | 05 January 2017, 09:15:30 UTC | Merge pull request #3 from heikef/master included acid.f90 | 05 January 2017, 09:15:30 UTC |
| a8f60d0 | Heike Fliegl | 04 January 2017, 20:42:47 UTC | included acid.f90 | 04 January 2017, 20:42:47 UTC |
| 20ee6a2 | Heike Fliegl | 03 January 2017, 20:18:06 UTC | Merge pull request #2 from bast/master do not try to compile nonexistent acid.f90; fixes #1 | 03 January 2017, 20:18:06 UTC |
| 74947e2 | Radovan Bast | 03 January 2017, 17:33:48 UTC | do not try to compile nonexistent acid.f90; fixes #1 | 03 January 2017, 17:33:48 UTC |
| d063c78 | Radovan Bast | 31 December 2016, 08:31:42 UTC | rm file which should not be tracked | 31 December 2016, 08:31:42 UTC |
| 2acb22b | Radovan Bast | 23 December 2016, 20:15:32 UTC | rename license file | 23 December 2016, 20:15:32 UTC |
| e484462 | Radovan Bast | 23 December 2016, 16:56:10 UTC | we track bugs via issue tracker, not via email | 23 December 2016, 16:56:10 UTC |
| 8f559ac | Radovan Bast | 23 December 2016, 16:55:35 UTC | convert readme to markdown | 23 December 2016, 16:55:35 UTC |
| 68947b3 | mariavd | 20 December 2016, 14:52:54 UTC | Small fixed for the Gimic testing scripts | 20 December 2016, 14:52:54 UTC |
| c766591 | mariavd | 20 December 2016, 12:54:38 UTC | Updated the gimic test script | 20 December 2016, 12:54:38 UTC |
| 76dfe27 | Heike Fliegl | 20 December 2016, 10:44:08 UTC | added output file | 20 December 2016, 10:44:08 UTC |
| 03875d8 | mariavd | 20 December 2016, 10:00:40 UTC | Added a bash script to run a test and a short description how it works | 20 December 2016, 10:00:40 UTC |
| a47e8f0 | Heike Fliegl | 19 December 2016, 15:46:22 UTC | added PyNgl script from Radovan adapted to gimic | 19 December 2016, 15:46:22 UTC |
| a4c2974 | Heike Fliegl | 19 December 2016, 15:44:29 UTC | included benzene test example into develop | 19 December 2016, 15:44:29 UTC |
| 3b38e63 | Heike Fliegl | 10 March 2016, 13:15:01 UTC | fixed a bug in turbo2gimic.py | 10 March 2016, 13:15:01 UTC |
| 29161d2 | Heike Fliegl | 10 February 2016, 13:24:19 UTC | increased float for vtk plots | 10 February 2016, 13:24:19 UTC |
| fe2ecbf | Heike Fliegl | 29 January 2016, 16:39:28 UTC | deleted old jav stuff in gimic.in | 29 January 2016, 16:39:28 UTC |
| c326d87 | Heike Fliegl | 29 January 2016, 16:30:25 UTC | enabled show axis in grid.f90 | 29 January 2016, 16:30:25 UTC |
| 7b670d6 | Heike Fliegl | 28 January 2016, 17:12:28 UTC | found a sign error in grid.f90 - integral section working for benzene | 28 January 2016, 17:12:28 UTC |
| e737573 | Heike Fliegl | 28 January 2016, 15:59:45 UTC | tested cube option / cdens and removed all jav entries | 28 January 2016, 15:59:45 UTC |
| c04fd2d | Jonas Juselius | 16 January 2015, 21:22:46 UTC | Fix faulty install and exec paths. | 16 January 2015, 21:22:46 UTC |
| 4213411 | Jonas Juselius | 17 December 2014, 20:52:53 UTC | Disabled compilation of libgetkw for now. Only libmwrepr needs it, and it adds a boost dependency. | 17 December 2014, 20:52:53 UTC |
| 42f723b | Jonas Juselius | 17 December 2014, 19:56:35 UTC | Removed mwrepr submodule and dependency. mwrepr is still proprietary. | 17 December 2014, 19:56:35 UTC |
| 18aa2b3 | Jonas Juselius | 17 December 2014, 15:54:27 UTC | Fixed installer and install paths. | 17 December 2014, 15:54:27 UTC |
| ff5f83d | Jonas Juselius | 17 December 2014, 14:31:34 UTC | Removed old cruft. | 17 December 2014, 14:31:34 UTC |
| 952952f | Jonas Juselius | 17 December 2014, 14:27:42 UTC | Fixed erroneous OpenMP pragmas. Parallelization of javg and acid is still totally untested. | 17 December 2014, 14:27:42 UTC |
| 840c724 | Jonas Juselius | 17 December 2014, 09:47:43 UTC | Merge branch 'acid-vti' into develop Conflicts: src/fgimic/gimic.f90 src/fgimic/integral.f90 src/gimic.in src/libgimic/CMakeLists.txt | 17 December 2014, 09:47:43 UTC |
| 1ef937a | Jonas Juselius | 17 December 2014, 09:38:46 UTC | Merge branch 'master' into develop Conflicts: src/gimic.in src/gimic/CMakeLists.txt | 17 December 2014, 09:38:46 UTC |
| 0fd3a69 | Jonas Juselius | 24 November 2014, 07:06:03 UTC | Added gimlet backend to driver. | 24 November 2014, 07:06:03 UTC |
| a4f8d1d | Jonas Juselius | 20 November 2014, 15:10:42 UTC | Moved getkw to fgimic. getkw should be removed, and libgetkw should be used. | 20 November 2014, 15:10:42 UTC |
| 167ad41 | Jonas Juselius | 20 November 2014, 15:08:53 UTC | Updated setup to newer standard. | 20 November 2014, 15:08:53 UTC |
| 561a1e0 | Jonas Juselius | 20 November 2014, 14:39:07 UTC | Merge branch 'develop' into wavelet Conflicts: src/fgimic/getkw.py src/fgimic/gimic.f90 src/fgimic/grid.f90 src/gimic.in src/libgimic/getkw.f90 src/libgimic/gimic.pxd src/libgimic/globals.f90 test/CMakeLists.txt | 20 November 2014, 14:39:07 UTC |
| b1079a3 | Heike Fliegl | 19 November 2014, 05:28:22 UTC | status of 19.11.2014 | 19 November 2014, 05:28:22 UTC |
| 3eba936 | Jonas Juselius | 21 October 2014, 11:16:03 UTC | Fixed gimic.inp. | 21 October 2014, 11:16:03 UTC |
| 4488d3b | Jonas Juselius | 21 October 2014, 09:44:19 UTC | Fixed fgimic installer. | 21 October 2014, 09:44:19 UTC |
| e2cbee3 | Jonas Juselius | 13 October 2014, 12:29:03 UTC | Removed stale dryrun flag from input. | 13 October 2014, 12:29:03 UTC |
| 5cf40ba | Heike Fliegl | 05 October 2014, 15:05:21 UTC | working on 2D | 05 October 2014, 15:05:21 UTC |
| cac0e54 | Heike Fliegl | 01 October 2014, 15:10:53 UTC | worked on 2D stuff | 01 October 2014, 15:10:53 UTC |
| ef6cf77 | Jonas Juselius | 15 September 2014, 13:53:41 UTC | Fixed integration for open-shell molecules. Now alpha, beta and spindens are automatically integrated for open shells. | 15 September 2014, 13:53:41 UTC |
| f639385 | Heike Fliegl | 22 July 2014, 19:48:47 UTC | fixed bug but there remains a problem - see cube and vtk representation | 22 July 2014, 19:48:47 UTC |
| 44b1af4 | Heike Fliegl | 16 July 2014, 14:19:06 UTC | fixed bug | 16 July 2014, 14:19:06 UTC |
| 91b21d1 | Heike Fliegl | 16 July 2014, 12:39:58 UTC | added circle visualization into cdens part | 16 July 2014, 12:39:58 UTC |
| f72b2d2 | Heike Fliegl | 14 July 2014, 15:13:18 UTC | vector.vti | 14 July 2014, 15:13:18 UTC |
| 929890a | Heike Fliegl | 14 July 2014, 13:10:53 UTC | vtk vector | 14 July 2014, 13:10:53 UTC |
| e76b4b7 | Heike Fliegl | 14 July 2014, 09:55:59 UTC | worked on vtkplot | 14 July 2014, 09:55:59 UTC |
| 81f62f7 | Heike Fliegl | 11 July 2014, 11:22:40 UTC | included acid.vti | 11 July 2014, 11:22:40 UTC |
| 69a5418 | Heike Fliegl | 10 July 2014, 16:32:13 UTC | new vtk file | 10 July 2014, 16:32:13 UTC |
| 36e6302 | Heike Fliegl | 23 January 2014, 10:37:31 UTC | polished stuff | 23 January 2014, 10:37:31 UTC |
| d5bba57 | Heike Fliegl | 22 January 2014, 16:35:22 UTC | working on the cube fix | 22 January 2014, 16:35:22 UTC |
| 474c77e | Heike Fliegl | 22 January 2014, 14:53:59 UTC | fixed vector plot first part | 22 January 2014, 14:53:59 UTC |
| 9f1dacf | Heike Fliegl | 21 January 2014, 16:38:09 UTC | now essential part in input works | 21 January 2014, 16:38:09 UTC |
| a9e9b24 | Heike Fliegl | 21 January 2014, 15:23:27 UTC | adding new section into input read | 21 January 2014, 15:23:27 UTC |
| 2019886 | Heike Fliegl | 20 January 2014, 17:14:25 UTC | fixed bond file stuff | 20 January 2014, 17:14:25 UTC |
| 0a93f56 | Jonas Juselius | 17 January 2014, 09:11:39 UTC | Merge branch 'develop' of repo.ctcc.no:gimic into develop Conflicts: tools/turbo2gimic.py.in | 17 January 2014, 09:11:39 UTC |
| 90187a4 | Jonas Juselius | 17 January 2014, 09:07:50 UTC | Fixed basis set ordering for Stefan. | 17 January 2014, 09:07:50 UTC |
| 62a7ca5 | Jonas Juselius | 12 December 2013, 12:46:49 UTC | Bug fix: Wrong ordering for some augmented Pople basis sets. | 12 December 2013, 12:47:58 UTC |
| 5b393cd | Jonas Juselius | 12 December 2013, 12:46:49 UTC | Bug fix: Wrong ordering for some augmented Pople basis sets. | 12 December 2013, 12:46:49 UTC |
| dbc9e03 | Jonas Juselius | 09 December 2013, 14:57:53 UTC | Added *~ to .gitignore to prevent backup files to be added and committed. | 09 December 2013, 14:57:53 UTC |
| 844e1ef | Jonas Juselius | 09 December 2013, 14:57:17 UTC | Removed emacs backup files. They were added by mistake. | 09 December 2013, 14:57:17 UTC |
| 3b8076b | Heike Fliegl | 08 November 2013, 15:31:30 UTC | added choice of 21 OR 33 point integration formuala into input file | 08 November 2013, 15:31:30 UTC |
| 177e59e | Heike Fliegl | 06 November 2013, 09:02:28 UTC | removed print statement | 06 November 2013, 09:02:28 UTC |
| 13d9fdd | Heike Fliegl | 06 November 2013, 08:59:08 UTC | added all files | 06 November 2013, 08:59:08 UTC |
| 50f38d6 | Heike Fliegl | 31 October 2013, 10:09:03 UTC | fixed cdens for jav | 31 October 2013, 10:09:03 UTC |
