| 2e5255f | Maximilian Scheurer | 25 June 2019, 21:46:38 UTC | Bump version: 0.0.6 → 0.0.7 | 25 June 2019, 21:46:38 UTC |
| 243941a | Maximilian Scheurer | 25 June 2019, 21:44:23 UTC | Merge pull request #16 from maxscheurer/modern_options Options and printing | 25 June 2019, 21:44:23 UTC |
| 485dea6 | Maximilian Scheurer | 25 June 2019, 21:34:30 UTC | improved some tests, print callback | 25 June 2019, 21:39:00 UTC |
| dcaab91 | Maximilian Scheurer | 23 June 2019, 12:41:29 UTC | experimenting with more modern options | 23 June 2019, 12:54:32 UTC |
| 0c47faa | Maximilian Scheurer | 23 June 2019, 11:44:39 UTC | Bump version: 0.0.5 → 0.0.6 | 23 June 2019, 11:44:39 UTC |
| 08fb0fa | Maximilian Scheurer | 23 June 2019, 11:44:24 UTC | refactor energy container completely | 23 June 2019, 11:44:24 UTC |
| b6d402b | Maximilian Scheurer | 09 June 2019, 16:55:58 UTC | merge travis fix | 09 June 2019, 16:55:58 UTC |
| 0a07444 | Maximilian Scheurer | 09 June 2019, 16:22:54 UTC | amend travis | 09 June 2019, 16:44:22 UTC |
| f587c8d | Maximilian Scheurer | 09 June 2019, 16:22:54 UTC | amend travis | 09 June 2019, 16:22:54 UTC |
| 1ed3a1d | Maximilian Scheurer | 09 June 2019, 16:15:31 UTC | cmake fixes | 09 June 2019, 16:15:31 UTC |
| f4df8bc | Maximilian Scheurer | 09 June 2019, 15:03:26 UTC | install python tests | 09 June 2019, 15:03:26 UTC |
| 4c1f3a8 | Maximilian Scheurer | 09 June 2019, 11:21:41 UTC | make properties more pythonic | 09 June 2019, 11:21:41 UTC |
| 5f4a99c | Maximilian Scheurer | 06 June 2019, 15:27:23 UTC | Merge pull request #14 from maxscheurer/versioning Add versioning | 06 June 2019, 15:27:23 UTC |
| 7cfd111 | Maximilian Scheurer | 06 June 2019, 15:26:11 UTC | Bump version: 0.1.0 → 0.0.5 | 06 June 2019, 15:26:11 UTC |
| bae863c | Maximilian Scheurer | 06 June 2019, 15:19:33 UTC | add versioning | 06 June 2019, 15:22:18 UTC |
| 10961fa | Maximilian Scheurer | 06 June 2019, 14:43:53 UTC | Merge pull request #13 from loriab/conda cmake | 06 June 2019, 14:43:53 UTC |
| 18f0020 | Lori A. Burns | 04 June 2019, 21:27:24 UTC | Update CMakeLists.txt | 04 June 2019, 21:27:24 UTC |
| 867d4a0 | Lori A. Burns | 04 June 2019, 21:25:54 UTC | Update CMakeLists.txt | 04 June 2019, 21:25:54 UTC |
| c7fb65f | Lori A. Burns | 03 June 2019, 19:54:05 UTC | separate lib and py targets. unrequire fortran, pass install dirs, fix py install, unrequire header install | 03 June 2019, 19:54:05 UTC |
| 2cd5afa | Maximilian Scheurer | 20 May 2019, 14:45:48 UTC | added isotropic polarizability option | 20 May 2019, 14:45:48 UTC |
| 89c2930 | Maximilian Scheurer | 20 May 2019, 14:45:36 UTC | added functionality test for isotropic polarizabilities | 20 May 2019, 14:45:36 UTC |
| 1f98ce8 | Maximilian Scheurer | 20 May 2019, 14:45:16 UTC | added isotropic polarizabilities script and potential file | 20 May 2019, 14:45:16 UTC |
| 58aa490 | Maximilian Scheurer | 15 May 2019, 13:35:12 UTC | include math in state | 15 May 2019, 13:36:45 UTC |
| 90f81d5 | Maximilian Scheurer | 14 May 2019, 19:46:41 UTC | still code cleanup | 15 May 2019, 13:36:44 UTC |
| 8db33d4 | Maximilian Scheurer | 14 May 2019, 19:46:41 UTC | still code cleanup | 14 May 2019, 19:46:41 UTC |
| aafb1db | Maximilian Scheurer | 13 May 2019, 20:51:49 UTC | moving files around | 13 May 2019, 20:51:49 UTC |
| c12b48b | Maximilian Scheurer | 13 May 2019, 18:47:47 UTC | cleaned up electric fields code, rename test case | 13 May 2019, 18:47:47 UTC |
| ee03f71 | Max Scheurer | 10 May 2019, 23:12:39 UTC | some code cleanup | 10 May 2019, 23:12:39 UTC |
| aa8f598 | Maximilian Scheurer | 02 April 2019, 15:19:46 UTC | changed cmake install libdir | 02 April 2019, 15:19:46 UTC |
| 0ba91a2 | Maximilian Scheurer | 31 March 2019, 11:08:18 UTC | amend travis | 31 March 2019, 11:08:18 UTC |
| d73bba8 | Maximilian Scheurer | 31 March 2019, 11:04:13 UTC | Update README.md | 31 March 2019, 11:04:13 UTC |
| 01551c0 | Maximilian Scheurer | 20 March 2019, 14:56:47 UTC | Merge branch 'master' of https://github.com/maxscheurer/cppe | 20 March 2019, 14:56:47 UTC |
| 6c6949e | Maximilian Scheurer | 20 March 2019, 14:56:28 UTC | minor extension of python interface | 20 March 2019, 14:56:28 UTC |
| e61d4e3 | Maximilian Scheurer | 20 March 2019, 14:56:08 UTC | utilities | 20 March 2019, 14:56:08 UTC |
| d518014 | Maximilian Scheurer | 20 March 2019, 14:56:00 UTC | solver test case | 20 March 2019, 14:56:00 UTC |
| e4fb6e8 | Max Scheurer | 27 February 2019, 22:11:47 UTC | added fpic option | 27 February 2019, 22:11:47 UTC |
| 3254bd4 | Erik Kjellgren | 22 February 2019, 09:19:53 UTC | Added doi link for first reference. Added hyperlink for Dalton webpage | 22 February 2019, 09:19:53 UTC |
| ee2df33 | Maximilian Scheurer | 07 February 2019, 08:33:28 UTC | changed travis os | 07 February 2019, 08:51:00 UTC |
| 83d6b49 | Maximilian Scheurer | 06 February 2019, 13:22:12 UTC | amend travis | 06 February 2019, 13:40:26 UTC |
| 0203490 | Maximilian Scheurer | 11 January 2019, 14:12:26 UTC | updated tests | 11 January 2019, 14:12:26 UTC |
| fd84cff | Maximilian Scheurer | 11 January 2019, 11:17:20 UTC | Merge pull request #9 from maxscheurer/eigen_iface Replace Armadillo with Eigen | 11 January 2019, 11:17:20 UTC |
| 0117812 | Max Scheurer | 08 January 2019, 09:21:19 UTC | corrected travis file | 08 January 2019, 09:21:19 UTC |
| 4bee644 | Max Scheurer | 07 January 2019, 22:51:19 UTC | added doc badge | 07 January 2019, 22:51:19 UTC |
| a76ca93 | Max Scheurer | 07 January 2019, 22:43:02 UTC | added doxygen xml | 07 January 2019, 22:47:05 UTC |
| ede9bcf | Max Scheurer | 04 January 2019, 13:17:31 UTC | set energies from python, add requirements file for doc build | 07 January 2019, 22:35:57 UTC |
| 6293f54 | Max Scheurer | 07 January 2019, 21:53:20 UTC | initial documentation | 07 January 2019, 21:53:20 UTC |
| a3e5765 | Max Scheurer | 04 January 2019, 10:09:43 UTC | fixing bug caused by non-zero initialization of vectors | 04 January 2019, 10:09:43 UTC |
| d97389c | Max Scheurer | 03 January 2019, 21:23:29 UTC | minor fix | 03 January 2019, 21:23:29 UTC |
| feebfa0 | Max Scheurer | 03 January 2019, 18:00:45 UTC | bugfix: no ind mom guesses created | 03 January 2019, 18:00:45 UTC |
| 6b65096 | Max Scheurer | 03 January 2019, 17:48:52 UTC | added option to return eigen vector of ind. moms | 03 January 2019, 17:49:34 UTC |
| 0397490 | Max Scheurer | 03 January 2019, 17:30:13 UTC | using bundled eigen3, cleanup | 03 January 2019, 17:30:13 UTC |
| a449e18 | Max Scheurer | 03 January 2019, 17:28:55 UTC | updated readme | 03 January 2019, 17:28:55 UTC |
| dfa8f2a | Max Scheurer | 03 January 2019, 17:19:56 UTC | removed armadillo and replaced it with Eigen3 | 03 January 2019, 17:19:56 UTC |
| 7381e4c | Max Scheurer | 21 December 2018, 22:21:15 UTC | newer python version used in travis | 21 December 2018, 22:29:40 UTC |
| fe752bf | Max Scheurer | 21 December 2018, 22:09:59 UTC | dumping pyscf coords and charges toh5 | 21 December 2018, 22:09:59 UTC |
| 9c4070e | Max Scheurer | 20 December 2018, 17:08:28 UTC | corrected travis file | 21 December 2018, 16:05:51 UTC |
| 1903eb3 | Max Scheurer | 20 December 2018, 15:10:44 UTC | corrected travis file | 20 December 2018, 15:10:44 UTC |
| 22f6519 | Max Scheurer | 20 December 2018, 14:58:11 UTC | corrected travis file | 20 December 2018, 14:58:11 UTC |
| db33d97 | Max Scheurer | 20 December 2018, 14:49:21 UTC | corrected travis file | 20 December 2018, 14:49:21 UTC |
| cc3b095 | Max Scheurer | 20 December 2018, 14:48:05 UTC | added pytest to travis | 20 December 2018, 14:48:05 UTC |
| 97a8c54 | Max Scheurer | 20 December 2018, 13:46:52 UTC | minor formatting issues | 20 December 2018, 13:46:52 UTC |
| d485a04 | Max Scheurer | 20 December 2018, 13:45:56 UTC | added more math tests | 20 December 2018, 13:45:56 UTC |
| 80adad0 | Max Scheurer | 20 December 2018, 13:17:42 UTC | replaced arma::cube with vector, added basic unit tests | 20 December 2018, 13:17:42 UTC |
| a4873f2 | Max Scheurer | 20 December 2018, 11:51:32 UTC | amend gitignore | 20 December 2018, 11:51:32 UTC |
| c19db9e | Max Scheurer | 20 December 2018, 10:14:27 UTC | clang-formatting | 20 December 2018, 10:14:27 UTC |
| 860254c | Max Scheurer | 18 December 2018, 22:32:30 UTC | export math functionality | 18 December 2018, 22:32:30 UTC |
| d2c6b0d | Max Scheurer | 04 December 2018, 16:16:19 UTC | added ARMADILLO_INCLUDE_DIRS to exported include paths | 04 December 2018, 16:16:19 UTC |
| 2ba7977 | Maximilian Scheurer | 04 December 2018, 13:36:27 UTC | added travis build status badge | 04 December 2018, 13:36:27 UTC |
| 4e11cfd | Max Scheurer | 04 December 2018, 13:14:39 UTC | Merge remote-tracking branch 'refs/remotes/origin/master' | 04 December 2018, 13:14:39 UTC |
| ad18a0e | Max Scheurer | 04 December 2018, 13:09:35 UTC | installing gfortran | 04 December 2018, 13:09:35 UTC |
| 28688de | Max Scheurer | 04 December 2018, 13:07:20 UTC | setting fortran compiler in travis | 04 December 2018, 13:07:20 UTC |
| 6d475fd | Max Scheurer | 04 December 2018, 13:04:57 UTC | setting env correctly in travis | 04 December 2018, 13:04:57 UTC |
| b94b13e | Max Scheurer | 04 December 2018, 13:03:16 UTC | corrected travis file | 04 December 2018, 13:03:16 UTC |
| aeb3e7b | Max Scheurer | 04 December 2018, 12:54:18 UTC | updated travis | 04 December 2018, 12:54:18 UTC |
| 3b250ba | Max Scheurer | 04 December 2018, 12:50:39 UTC | updated travis | 04 December 2018, 12:50:39 UTC |
| b9d1d0c | Maximilian Scheurer | 04 December 2018, 12:46:59 UTC | Merge pull request #7 from maxscheurer/dev-psi4 Preliminary improvements (not completely finished) | 04 December 2018, 12:46:59 UTC |
| ee801ee | Max Scheurer | 04 December 2018, 12:45:03 UTC | updated README | 04 December 2018, 12:45:03 UTC |
| 36d017e | Max Scheurer | 04 December 2018, 12:43:46 UTC | updated README | 04 December 2018, 12:43:46 UTC |
| 00846e3 | Max Scheurer | 04 December 2018, 12:40:47 UTC | optional build of pelib packages, build system cleanup | 04 December 2018, 12:40:47 UTC |
| cfb6b48 | Max Scheurer | 04 December 2018, 10:09:04 UTC | made pelib optionally installable | 04 December 2018, 10:09:04 UTC |
| da364cf | Max Scheurer | 01 December 2018, 19:33:12 UTC | updated README | 01 December 2018, 19:33:12 UTC |
| 61730dd | Max Scheurer | 01 December 2018, 19:32:03 UTC | updated README | 01 December 2018, 19:32:03 UTC |
| b9b8c69 | Max Scheurer | 01 December 2018, 18:59:51 UTC | added C Compiler to flags | 01 December 2018, 18:59:51 UTC |
| ec011a6 | Max Scheurer | 01 December 2018, 18:55:41 UTC | CMake restructuring (adresses issue #6) | 01 December 2018, 18:55:41 UTC |
| 3886fa6 | Max Scheurer | 01 December 2018, 14:30:51 UTC | ctor stuff | 01 December 2018, 14:30:51 UTC |
| d7b6d9e | Max Scheurer | 01 December 2018, 14:28:49 UTC | default value for output stream | 01 December 2018, 14:28:49 UTC |
| 4f8b3b5 | Max Scheurer | 01 December 2018, 14:26:28 UTC | correct default ctor | 01 December 2018, 14:26:28 UTC |
| f5dcc55 | Max Scheurer | 01 December 2018, 14:24:37 UTC | default constructor for CPPE State and setter for options and molecule | 01 December 2018, 14:24:37 UTC |
| c73bd5d | Max Scheurer | 01 December 2018, 14:15:44 UTC | added Armadillo as external project if it is not available from the system | 01 December 2018, 14:15:44 UTC |
| 3fb20b2 | Max Scheurer | 30 November 2018, 13:07:17 UTC | export energy container | 30 November 2018, 13:07:17 UTC |
| 066b54f | Max Scheurer | 30 November 2018, 13:00:34 UTC | cleanup cmake, expose pol. site number | 30 November 2018, 13:00:34 UTC |
| 2d2f3af | Max Scheurer | 29 November 2018, 12:16:39 UTC | export prefactors for multipole components | 29 November 2018, 12:16:39 UTC |
| 5a8d709 | Max Scheurer | 29 November 2018, 11:49:20 UTC | export get_multipoles and get_polarizabilities | 29 November 2018, 11:49:20 UTC |
| 831f9ec | Max Scheurer | 29 November 2018, 11:40:36 UTC | export get_potentials() from state | 29 November 2018, 11:40:36 UTC |
| ad80d23 | Max Scheurer | 28 November 2018, 16:44:09 UTC | updated cmake to build shared library if python module is requested | 28 November 2018, 16:44:09 UTC |
| 8c82dd1 | Max Scheurer | 28 November 2018, 13:48:06 UTC | code cleanup and extension to make InducedMoments work with Python | 28 November 2018, 13:48:06 UTC |
| 29e24eb | Max Scheurer | 28 November 2018, 10:25:48 UTC | adresses issue #4, building only one single shared library | 28 November 2018, 10:25:48 UTC |
| 83ef8d0 | Max Scheurer | 27 November 2018, 12:49:27 UTC | restructuring python interface, clang-format | 27 November 2018, 12:49:27 UTC |
| 650ca0e | Max Scheurer | 26 November 2018, 22:54:20 UTC | added arma interface | 26 November 2018, 22:54:20 UTC |
| 6a70174 | Max Scheurer | 26 November 2018, 17:36:21 UTC | initial structure of the new python interface | 26 November 2018, 17:36:21 UTC |
