| 25e247a | Michael F. Herbst | 13 March 2020, 18:18:57 UTC | Bump version: 0.14.1 → 0.14.2 | 13 March 2020, 18:18:57 UTC |
| 3282e8f | Michael F. Herbst | 13 March 2020, 18:17:56 UTC | Conda suggestions (#49) | 13 March 2020, 18:17:56 UTC |
| 9add0fb | Michael F. Herbst | 04 March 2020, 16:54:02 UTC | Use dev adcc on conda for binder (#48) | 04 March 2020, 16:54:02 UTC |
| 734084b | Maximilian Scheurer | 03 March 2020, 22:08:31 UTC | Bump version: 0.14.0 → 0.14.1 | 03 March 2020, 22:08:31 UTC |
| 32bf263 | Maximilian Scheurer | 03 March 2020, 21:52:34 UTC | Multiple Python versions for conda (#47) * build multiple conda versions * bump adccore version | 03 March 2020, 21:52:34 UTC |
| b915b2b | Michael F. Herbst | 01 March 2020, 20:21:52 UTC | Bump version: 0.13.4 → 0.14.0 | 01 March 2020, 20:21:52 UTC |
| ac60458 | Michael F. Herbst | 01 March 2020, 20:17:15 UTC | Update installation instructions for conda | 01 March 2020, 20:17:15 UTC |
| 08e2819 | Michael F. Herbst | 01 March 2020, 19:11:06 UTC | Add conda build configuration (#45) Co-authored-by: Maximilian Scheurer <max.scheurer@me.com> | 01 March 2020, 19:11:06 UTC |
| 792a802 | Michael F. Herbst | 01 March 2020, 10:31:08 UTC | Pass error-avoiding flag to setup as well (#44) | 01 March 2020, 10:31:08 UTC |
| dd1157e | Maximilian Scheurer | 27 February 2020, 10:28:48 UTC | Merge pull request #43 from adc-connect/setup_amendments Amend setup.py for conda builds | 27 February 2020, 10:28:48 UTC |
| 2497048 | Michael F. Herbst | 27 February 2020, 10:04:12 UTC | Forgotten | 27 February 2020, 10:04:12 UTC |
| 832d904 | Michael F. Herbst | 27 February 2020, 09:58:49 UTC | Amend setup.py for conda builds | 27 February 2020, 09:58:49 UTC |
| c2af953 | Maximilian Scheurer | 23 February 2020, 17:34:55 UTC | Pop install_requires for conda build (#42) | 23 February 2020, 17:34:55 UTC |
| ec37dba | Maximilian Scheurer | 23 February 2020, 15:08:23 UTC | Merge pull request #41 from adc-connect/refactor-adccore Small refactoring in AdcCore.py | 23 February 2020, 15:08:23 UTC |
| 68f56b3 | Michael F. Herbst | 21 February 2020, 13:23:24 UTC | Small refactoring in AdcCore.py | 21 February 2020, 13:23:24 UTC |
| bd51759 | Maximilian Scheurer | 21 February 2020, 09:47:09 UTC | Merge pull request #40 from adc-connect/new-benchmark-data Include noradrenaline benchmark data | 21 February 2020, 09:47:09 UTC |
| b7ab880 | Michael F. Herbst | 20 February 2020, 08:58:29 UTC | Include noradrenaline benchmark data | 20 February 2020, 09:02:46 UTC |
| b2bd554 | Michael F. Herbst | 19 February 2020, 20:18:59 UTC | Merge pull request #39 from adc-connect/asym_during_import Antisymmetrise ERI tensor inside adccore during import | 19 February 2020, 20:18:59 UTC |
| ebdf37b | Michael F. Herbst | 19 February 2020, 19:45:53 UTC | Increase max_iter in random test | 19 February 2020, 19:49:07 UTC |
| 254b672 | Michael F. Herbst | 19 February 2020, 19:43:53 UTC | Fix Travis warnings | 19 February 2020, 19:49:07 UTC |
| d815dc3 | Michael F. Herbst | 17 February 2020, 18:30:03 UTC | Extend documentation - Full API reference for adcc - Reference to benchmark results | 19 February 2020, 19:49:07 UTC |
| f7665c1 | Michael F. Herbst | 15 February 2020, 21:17:19 UTC | Refactor ERI build helper | 17 February 2020, 14:36:22 UTC |
| 4fe990c | Michael F. Herbst | 24 December 2019, 22:39:34 UTC | Use antisymmetrisation from adccore if not available in backend | 17 February 2020, 14:36:22 UTC |
| 83ff2d3 | Michael F. Herbst | 17 February 2020, 12:42:20 UTC | Bump core to 0.13.6 | 17 February 2020, 12:49:03 UTC |
| c8e4459 | Michael F. Herbst | 15 February 2020, 21:19:24 UTC | Make clear paper is now published | 17 February 2020, 12:49:03 UTC |
| adbcfb6 | Michael F. Herbst | 12 January 2020, 12:09:03 UTC | Determine dev and version | 17 February 2020, 12:49:03 UTC |
| 8d8d3f4 | Michael F. Herbst | 06 January 2020, 17:14:31 UTC | Remove under construction note | 17 February 2020, 12:49:03 UTC |
| 2ecfb53 | Michael F. Herbst | 12 February 2020, 21:52:02 UTC | Merge pull request #38 from adc-connect/py38 Enable python 3.8 in Travis and setup.py | 12 February 2020, 21:52:02 UTC |
| 5198c53 | Michael F. Herbst | 12 February 2020, 21:21:14 UTC | Extension compilation fixes | 12 February 2020, 21:25:21 UTC |
| d638125 | Michael F. Herbst | 07 January 2020, 07:58:23 UTC | Enable python 3.8 in Travis and setup.py | 12 February 2020, 21:10:33 UTC |
| 8c1202a | Michael F. Herbst | 30 January 2020, 17:09:17 UTC | Bump version: 0.13.3 → 0.13.4 | 30 January 2020, 17:09:17 UTC |
| 8370a53 | Michael F. Herbst | 30 January 2020, 13:36:59 UTC | Merge pull request #37 from adc-connect/blockview ADC matrix blockview | 30 January 2020, 13:36:59 UTC |
| 31cc172 | Michael F. Herbst | 19 January 2020, 11:31:30 UTC | Ignore extra deprecation in pytest | 21 January 2020, 16:35:46 UTC |
| 781f206 | Michael F. Herbst | 19 January 2020, 11:31:10 UTC | Tests for workflow | 21 January 2020, 16:35:46 UTC |
| 428a6c1 | Michael F. Herbst | 17 January 2020, 18:09:37 UTC | Refactor run_adc and rename to workflow.py | 21 January 2020, 16:31:55 UTC |
| a68a8ed | Michael F. Herbst | 18 January 2020, 17:52:39 UTC | AdcBlockView tests | 21 January 2020, 16:31:55 UTC |
| e66f3a0 | Michael F. Herbst | 18 January 2020, 17:03:18 UTC | AdcMatrix tests | 21 January 2020, 16:31:55 UTC |
| b278d84 | Michael F. Herbst | 17 January 2020, 12:52:33 UTC | Introduce AdcBlockView | 21 January 2020, 16:31:55 UTC |
| e345dad | Michael F. Herbst | 06 January 2020, 14:12:42 UTC | Merge pull request #36 from adc-connect/add-binder Add binder support | 06 January 2020, 14:12:42 UTC |
| fb3afcc | Michael F. Herbst | 05 January 2020, 15:01:42 UTC | Binder environment | 05 January 2020, 17:27:51 UTC |
| 9203a39 | Michael F. Herbst | 05 January 2020, 15:57:21 UTC | Make sure we detect conda prefix | 05 January 2020, 17:07:46 UTC |
| 1e974e5 | Maximilian Scheurer | 03 January 2020, 10:16:55 UTC | Merge pull request #35 from adc-connect/doi Add adcc paper doi to some places. | 03 January 2020, 10:16:55 UTC |
| a5b8fbc | Michael F. Herbst | 03 January 2020, 09:51:08 UTC | Add adcc paper doi | 03 January 2020, 09:51:59 UTC |
| 8f8f6d8 | Michael F. Herbst | 21 December 2019, 16:15:04 UTC | Correct typos | 21 December 2019, 16:15:04 UTC |
| ea4cbf2 | Michael F. Herbst | 20 December 2019, 20:20:00 UTC | Bump version: 0.13.2 → 0.13.3 | 20 December 2019, 20:20:00 UTC |
| 369561e | Michael F. Herbst | 20 December 2019, 18:43:52 UTC | more fixes | 20 December 2019, 20:19:16 UTC |
| 3e75175 | Michael F. Herbst | 19 December 2019, 13:31:45 UTC | Merge pull request #33 from adc-connect/amend-docs Add documentation about libadcc | 19 December 2019, 13:31:45 UTC |
| ff0d879 | Michael F. Herbst | 19 December 2019, 10:31:26 UTC | Add documentation about libadcc | 19 December 2019, 10:35:01 UTC |
| 42b2408 | Michael F. Herbst | 18 December 2019, 15:04:29 UTC | Merge pull request #29 from adc-connect/integrate-benchmarking Implementation of various features for the benchmarking suite | 18 December 2019, 15:04:29 UTC |
| f7c16e1 | Michael F. Herbst | 20 November 2019, 09:04:51 UTC | Add anaconda badges | 18 December 2019, 07:15:37 UTC |
| b2c4a9a | Michael F. Herbst | 17 November 2019, 20:27:06 UTC | Better documentation | 18 December 2019, 07:15:37 UTC |
| 685878c | Michael F. Herbst | 17 November 2019, 20:26:27 UTC | Remove texttt from adcc | 18 December 2019, 07:15:37 UTC |
| e7c1633 | Michael F. Herbst | 16 November 2019, 17:32:52 UTC | Document new thread interface | 18 December 2019, 07:15:37 UTC |
| 8bfe1d1 | Michael F. Herbst | 16 November 2019, 14:09:51 UTC | Bump core to 0.13.5 | 18 December 2019, 07:15:37 UTC |
| cac47da | Michael F. Herbst | 16 November 2019, 14:07:43 UTC | Make random test a bit simpler | 18 December 2019, 07:15:37 UTC |
| 0bfed5e | Michael F. Herbst | 16 November 2019, 14:01:47 UTC | Simplify threading interface | 18 December 2019, 07:15:37 UTC |
| e5c07df | Maximilian Scheurer | 05 December 2019, 22:08:37 UTC | Merge pull request #31 from adc-connect/print_tdms Correctly print transition dipole moments | 05 December 2019, 22:08:37 UTC |
| 9455101 | Maximilian Scheurer | 05 December 2019, 21:22:54 UTC | Correctly print transition dipole moments Print the transition dipole moments in `describe()` when asked for them | 05 December 2019, 21:22:54 UTC |
| 7ced0f9 | Michael F. Herbst | 16 November 2019, 10:54:16 UTC | Merge pull request #28 from adc-connect/cosmetic Small cosmetic changes for thread and memory pool | 16 November 2019, 10:54:16 UTC |
| dde2e75 | Michael F. Herbst | 16 November 2019, 08:30:55 UTC | Introduce temporary get_threads and set_threads | 16 November 2019, 08:30:55 UTC |
| 65e8699 | Michael F. Herbst | 15 November 2019, 22:14:12 UTC | Refactor thread pool once more | 15 November 2019, 23:14:59 UTC |
| 9d5f51c | Michael F. Herbst | 14 November 2019, 23:35:39 UTC | Small cosmetic changes for thread and memory pool | 15 November 2019, 21:49:05 UTC |
| b64eaf2 | Michael F. Herbst | 13 November 2019, 19:28:22 UTC | Allow to disable adccore checkout | 13 November 2019, 19:28:22 UTC |
| 50bcb9c | Michael F. Herbst | 13 November 2019, 19:19:25 UTC | Adjust numpy version | 13 November 2019, 19:19:25 UTC |
| eacee94 | Michael F. Herbst | 13 November 2019, 19:18:54 UTC | Add confirmation message | 13 November 2019, 19:18:54 UTC |
| 69a9ff3 | Michael F. Herbst | 13 November 2019, 19:18:41 UTC | Use full links in README | 13 November 2019, 19:18:41 UTC |
| ca830f2 | Michael F. Herbst | 13 November 2019, 19:18:22 UTC | Adjust outdated paragraph | 13 November 2019, 19:18:22 UTC |
| 5ac170d | Michael F. Herbst | 13 November 2019, 07:37:23 UTC | Merge pull request #24 from adc-connect/pypi-deployment Add deployment to pypi | 13 November 2019, 07:37:23 UTC |
| 6c94943 | Michael F. Herbst | 12 November 2019, 18:02:57 UTC | Bump version: 0.13.1 → 0.13.2 | 12 November 2019, 18:02:57 UTC |
| 9a8ac00 | Michael F. Herbst | 29 October 2019, 08:12:59 UTC | Add deployment to pypi | 11 November 2019, 23:37:24 UTC |
| ea25250 | Maximilian Scheurer | 11 November 2019, 16:45:25 UTC | Merge pull request #20 from adc-connect/uhf_support [WIP] UHF support for PySCF and Psi4 | 11 November 2019, 16:45:25 UTC |
| 6712022 | Maximilian Scheurer | 11 November 2019, 16:22:58 UTC | change backend crossref UHF system to ch2nh2 | 11 November 2019, 16:22:58 UTC |
| 16ef448 | Maximilian Scheurer | 11 November 2019, 16:18:07 UTC | [skip travis] cleaner indent for backend number check | 11 November 2019, 16:18:07 UTC |
| 64e0c54 | Michael F. Herbst | 11 November 2019, 11:57:41 UTC | Switch to ch2nh2 for UHF tests | 11 November 2019, 12:03:10 UTC |
| 697d366 | Michael F. Herbst | 11 November 2019, 11:15:43 UTC | Correct flake8 error | 11 November 2019, 12:03:10 UTC |
| 1666eb8 | Michael F. Herbst | 11 November 2019, 11:10:09 UTC | XES functionality test | 11 November 2019, 12:03:10 UTC |
| cb073ab | Michael F. Herbst | 11 November 2019, 10:38:32 UTC | run_core_hole function | 11 November 2019, 12:03:10 UTC |
| 2035644 | Michael F. Herbst | 11 November 2019, 10:22:08 UTC | Use kwargs in backend run_hf | 11 November 2019, 12:03:10 UTC |
| ff6d01a | Michael F. Herbst | 11 November 2019, 10:21:22 UTC | Remove old import code (not needed) | 11 November 2019, 12:03:10 UTC |
| 54f98eb | Michael F. Herbst | 11 November 2019, 10:15:32 UTC | Minimal Psi4 is 1.3 (1.2 has some bugs) | 11 November 2019, 12:03:10 UTC |
| c8d6ba7 | Michael F. Herbst | 10 November 2019, 19:57:25 UTC | A few words about describe_amplitude | 11 November 2019, 12:03:10 UTC |
| ebee356 | Michael F. Herbst | 10 November 2019, 19:48:27 UTC | Psi4 SF example | 11 November 2019, 12:03:10 UTC |
| 6f7f6f2 | Michael F. Herbst | 10 November 2019, 19:35:40 UTC | Add ch2nh2 test case | 11 November 2019, 12:03:10 UTC |
| 11438a9 | Maximilian Scheurer | 29 October 2019, 13:13:21 UTC | UHF import for Psi4, UHF improvements for pyscf | 11 November 2019, 12:03:10 UTC |
| b39789e | Michael F. Herbst | 10 November 2019, 10:51:39 UTC | Merge pull request #21 from adc-connect/integration-psi4 Changes for integration with Psi4 | 10 November 2019, 10:51:39 UTC |
| 53e314b | Michael F. Herbst | 09 November 2019, 15:46:01 UTC | Remove further references to ctx | 09 November 2019, 15:46:01 UTC |
| 0f6af89 | Michael F. Herbst | 09 November 2019, 14:18:28 UTC | Index formatting tweaks | 09 November 2019, 14:18:28 UTC |
| cd041f3 | Michael F. Herbst | 02 November 2019, 15:29:45 UTC | Forgotten redirects | 09 November 2019, 13:14:48 UTC |
| edc37b1 | Michael F. Herbst | 02 November 2019, 13:57:40 UTC | Make backend detection lazy | 09 November 2019, 13:14:48 UTC |
| 341f7ed | Michael F. Herbst | 31 October 2019, 22:21:40 UTC | Total energy function for MP | 09 November 2019, 13:14:48 UTC |
| 3a4a9d7 | Michael F. Herbst | 31 October 2019, 09:57:25 UTC | Move available_backends and add version check | 09 November 2019, 13:14:48 UTC |
| ba363de | Michael F. Herbst | 30 October 2019, 22:51:52 UTC | Introduce special InvalidReference exception - Also rework psi4 bindings a bit | 09 November 2019, 13:14:48 UTC |
| 06532a8 | Michael F. Herbst | 09 November 2019, 13:11:00 UTC | Detect and honour an MKL numpy when building adccore (#23) | 09 November 2019, 13:11:00 UTC |
| aff09b8 | Michael F. Herbst | 09 November 2019, 12:36:18 UTC | Merge pull request #22 from adc-connect/amplitudes-printer Implementation of an amplitudes printer | 09 November 2019, 12:36:18 UTC |
| 81bc0b2 | Michael F. Herbst | 05 November 2019, 20:55:57 UTC | Bump adccore version to 0.13.4 | 08 November 2019, 22:20:55 UTC |
| e7a54aa | Michael F. Herbst | 02 November 2019, 19:30:55 UTC | Revamp and extend describe functions | 08 November 2019, 22:20:55 UTC |
| 5101f6c | Michael F. Herbst | 01 November 2019, 18:46:15 UTC | First try at a describe_amplitudes function | 01 November 2019, 18:46:15 UTC |
| 854b74c | Michael F. Herbst | 01 November 2019, 15:00:30 UTC | is_aufbau_occupation Function | 01 November 2019, 15:00:30 UTC |
| ee9a16f | Michael F. Herbst | 01 November 2019, 14:36:44 UTC | Revamp of pyside MoSpaces object | 01 November 2019, 14:36:44 UTC |
| e0cc73e | Maximilian Scheurer | 31 October 2019, 19:26:41 UTC | Merge pull request #15 from adc-connect/clang_support [WIP] Clang support | 31 October 2019, 19:26:41 UTC |
