| 4d96965 | Maximilian Scheurer | 13 May 2021, 14:52:27 UTC | add eef dipole operator | 13 May 2021, 14:52:27 UTC |
| 983b2b0 | Maximilian Scheurer | 04 May 2021, 08:00:39 UTC | some docs and cleanup more docs and cleanup cleanup | 05 May 2021, 06:36:59 UTC |
| a2da43d | Maximilian Scheurer | 30 April 2021, 16:01:15 UTC | refactoring user interface more refactoring, make adcc usable again | 05 May 2021, 06:36:57 UTC |
| c87aebd | Maximilian Scheurer | 27 April 2021, 09:34:23 UTC | some revs refactor pe induction operator more revs revert adcblock, patch function | 05 May 2021, 06:36:56 UTC |
| c3765bc | Maximilian Scheurer | 22 April 2021, 17:26:40 UTC | user interface for solvent schemes make adcc usable again, some cleanup update pe examples minor cleanup | 05 May 2021, 06:36:56 UTC |
| c24c9df | Maximilian Scheurer | 19 April 2021, 14:48:33 UTC | composable AdcExtraTerm stuff refactor AdcExtraTerm and EnergyCorrection cleanup and improve coverage | 05 May 2021, 06:36:54 UTC |
| 49dafea | Maximilian Scheurer | 09 September 2020, 19:51:17 UTC | PE ADC postSCF coupling adapt to new amplitude vector refactor matrix apply nuke extra matrix, play with AdcBlock add extra test case, yml file solvent block in matrix fix psi4 pe bug use composable AdcBlock verbose exceptions, extra file with solvent matrix equations add style file | 05 May 2021, 06:36:52 UTC |
| 277162e | Michael F. Herbst | 27 April 2021, 04:55:23 UTC | Bump version: 0.15.7 → 0.15.8 | 27 April 2021, 04:55:23 UTC |
| 9f0de45 | Michael F. Herbst | 26 April 2021, 12:45:40 UTC | Merge pull request #118 from adc-connect/libxm Adapt AdcMemory for libxm | 26 April 2021, 12:45:40 UTC |
| 9f45cd9 | Michael F. Herbst | 28 December 2020, 19:13:53 UTC | Bump libtensor to 3.0.1 | 26 April 2021, 09:21:03 UTC |
| 55d93eb | Michael F. Herbst | 12 December 2020, 13:24:51 UTC | Adapt AdcMemory for libxm | 26 April 2021, 09:16:07 UTC |
| 041cdcb | Michael F. Herbst | 17 January 2021, 12:22:04 UTC | Bump version: 0.15.6 → 0.15.7 | 17 January 2021, 12:22:04 UTC |
| ea414e1 | Maximilian Scheurer | 17 January 2021, 12:21:22 UTC | Fix AmplitudeVector and coveralls (#125) | 17 January 2021, 12:21:22 UTC |
| 6e7ac34 | Maximilian Scheurer | 29 December 2020, 16:56:16 UTC | Python OneParticleOperator (#119) | 29 December 2020, 16:56:16 UTC |
| f0d0979 | Maximilian Scheurer | 11 December 2020, 13:34:01 UTC | Merge pull request #117 from adc-connect/mfherbst-patch-1 Update docs regarding pip MacOS support | 11 December 2020, 13:34:01 UTC |
| ffd419d | Michael F. Herbst | 11 December 2020, 12:00:03 UTC | Update docs regarding pip MacOS support | 11 December 2020, 12:00:03 UTC |
| f74ca6b | Michael F. Herbst | 11 December 2020, 09:46:58 UTC | Merge pull request #114 from adc-connect/small-fixes Various small fixes | 11 December 2020, 09:46:58 UTC |
| 9b0f74c | Michael F. Herbst | 11 December 2020, 08:15:42 UTC | Fix double mention of setuptools module | 11 December 2020, 09:12:43 UTC |
| 4e6e460 | Michael F. Herbst | 11 December 2020, 08:14:48 UTC | Test dimension mismatch on addition | 11 December 2020, 09:12:43 UTC |
| f4d1daf | Michael F. Herbst | 11 December 2020, 08:14:32 UTC | Assert reduction works | 11 December 2020, 09:12:43 UTC |
| 6d917c8 | Michael F. Herbst | 11 December 2020, 08:02:54 UTC | Typo: Forgotten slash | 11 December 2020, 09:12:42 UTC |
| 13be939 | Michael F. Herbst | 11 December 2020, 09:09:28 UTC | Switch to python 3.9 on a few things | 11 December 2020, 09:09:28 UTC |
| e674477 | Michael F. Herbst | 11 December 2020, 07:54:20 UTC | Bump version: 0.15.5 → 0.15.6 | 11 December 2020, 07:54:20 UTC |
| 168738a | Michael F. Herbst | 10 December 2020, 20:56:28 UTC | Merge pull request #106 from adc-connect/opensource Make adcc fully open-source | 10 December 2020, 20:56:28 UTC |
| 20b8224 | Michael F. Herbst | 10 December 2020, 20:03:29 UTC | Safety check for downloads | 10 December 2020, 20:15:52 UTC |
| a661a1b | Michael F. Herbst | 10 December 2020, 19:52:14 UTC | Minor docs polishing | 10 December 2020, 19:58:51 UTC |
| 114e455 | Michael F. Herbst | 10 December 2020, 12:30:17 UTC | Polish banner | 10 December 2020, 19:58:51 UTC |
| a428668 | Maximilian Scheurer | 10 December 2020, 11:06:06 UTC | conda config dev and main, merge publish workflows | 10 December 2020, 19:58:43 UTC |
| 8f47c43 | Michael F. Herbst | 10 December 2020, 08:31:03 UTC | Clang-format style check | 10 December 2020, 19:58:03 UTC |
| 85ec64f | Michael F. Herbst | 10 December 2020, 08:14:29 UTC | Restructure libadcc folder | 10 December 2020, 19:58:03 UTC |
| b8502fe | Michael F. Herbst | 09 December 2020, 15:15:34 UTC | C++ coverage | 10 December 2020, 19:58:02 UTC |
| e53099d | Michael F. Herbst | 09 December 2020, 14:01:38 UTC | Fix LGTM | 10 December 2020, 19:58:02 UTC |
| 2687eb1 | Michael F. Herbst | 09 December 2020, 11:53:29 UTC | Fix documentation build | 10 December 2020, 19:58:02 UTC |
| 517a209 | Michael F. Herbst | 09 December 2020, 09:12:21 UTC | Compile and run C++ tests from setup.py | 10 December 2020, 19:58:02 UTC |
| 4afec5c | Michael F. Herbst | 08 December 2020, 19:26:42 UTC | Use ccache in libadcc compilation | 10 December 2020, 19:58:02 UTC |
| cc7ca6a | Maximilian Scheurer | 07 December 2020, 21:18:05 UTC | First go at Conda deployment | 10 December 2020, 19:58:02 UTC |
| 23c8c9b | Michael F. Herbst | 08 December 2020, 08:59:36 UTC | Adapt to new libtensor allocator interface | 10 December 2020, 19:58:02 UTC |
| 2cdb3d3 | Michael F. Herbst | 07 December 2020, 11:12:33 UTC | Autoinstall for MacOS | 10 December 2020, 19:58:02 UTC |
| 5f46b17 | Michael F. Herbst | 06 December 2020, 15:53:33 UTC | Remove version test | 10 December 2020, 19:58:02 UTC |
| 68f35ea | Michael F. Herbst | 06 December 2020, 15:52:13 UTC | Remove adccore licence note | 10 December 2020, 19:58:02 UTC |
| e4ae00f | Michael F. Herbst | 06 December 2020, 15:43:05 UTC | Automatic libtensor download on Linux | 10 December 2020, 19:58:02 UTC |
| 57519c5 | Michael F. Herbst | 06 December 2020, 14:10:48 UTC | Add -O3 flag | 10 December 2020, 19:58:02 UTC |
| 9b85d5b | Michael F. Herbst | 06 December 2020, 08:03:25 UTC | run_tests paste | 10 December 2020, 19:58:02 UTC |
| c9edfd4 | Michael F. Herbst | 05 December 2020, 20:02:45 UTC | Siteconfig exclude | 10 December 2020, 19:58:02 UTC |
| db520bc | Michael F. Herbst | 05 December 2020, 19:54:07 UTC | Update banner | 10 December 2020, 19:58:02 UTC |
| 4b39113 | Michael F. Herbst | 05 December 2020, 19:25:17 UTC | Fix visibility issue | 10 December 2020, 19:58:02 UTC |
| 999f575 | Michael F. Herbst | 05 December 2020, 14:18:15 UTC | Move extension to libadcc | 10 December 2020, 19:58:02 UTC |
| 400e81e | Michael F. Herbst | 05 December 2020, 14:17:14 UTC | Add ancient adccore sources | 10 December 2020, 19:58:02 UTC |
| 89472d0 | Michael F. Herbst | 06 December 2020, 08:23:44 UTC | Bump version: 0.15.4 → 0.15.5 | 06 December 2020, 08:23:44 UTC |
| 3e25af8 | Michael F. Herbst | 05 December 2020, 14:15:41 UTC | Merge pull request #104 from adc-connect/py_mp Python-side Møller-Plesset | 05 December 2020, 14:15:41 UTC |
| ca1eafc | Maximilian Scheurer | 05 December 2020, 13:14:14 UTC | move split_spaces and generalize | 05 December 2020, 13:51:11 UTC |
| 48b2875 | Maximilian Scheurer | 05 December 2020, 09:48:56 UTC | equation cleanup better split_spaces improve error handling and exception tests | 05 December 2020, 11:04:15 UTC |
| cf7e79f | Maximilian Scheurer | 03 December 2020, 08:19:45 UTC | caching, remove extension centralized cache add tests for mp cache fix conda env issue, merge equations move stuff around try/catch for caching, dot | 05 December 2020, 10:15:40 UTC |
| 2348013 | Maximilian Scheurer | 02 December 2020, 13:12:12 UTC | py-side mp | 03 December 2020, 19:47:59 UTC |
| fc9b48e | Maximilian Scheurer | 03 December 2020, 19:46:42 UTC | Merge pull request #71 from adc-connect/try_adc2 Implement ADC equations on the python side | 03 December 2020, 19:46:42 UTC |
| 5ab7208 | Michael F. Herbst | 03 December 2020, 07:41:34 UTC | Add codecov coverage reports | 03 December 2020, 08:15:02 UTC |
| 73805f2 | Michael F. Herbst | 02 December 2020, 19:34:18 UTC | Remove deprecated features inside adcc codebase | 03 December 2020, 08:14:43 UTC |
| 431c81d | Michael F. Herbst | 01 December 2020, 20:31:36 UTC | Cleanup AmplitudeVector and AdcMatrix | 02 December 2020, 19:28:58 UTC |
| 85bf663 | Michael F. Herbst | 01 December 2020, 07:55:37 UTC | LazyMp as standalone class | 02 December 2020, 19:28:18 UTC |
| c9a55e6 | Michael F. Herbst | 30 November 2020, 14:51:05 UTC | Remove CachingPolicy | 02 December 2020, 19:28:18 UTC |
| d5ee299 | Michael F. Herbst | 30 November 2020, 09:11:06 UTC | Restructure equations file | 02 December 2020, 19:28:18 UTC |
| 82f5db2 | Michael F. Herbst | 30 November 2020, 08:31:43 UTC | pia and pib intermediates | 02 December 2020, 19:28:18 UTC |
| 8dd1792 | Michael F. Herbst | 29 November 2020, 20:01:36 UTC | Switch to python-based ADC matrix | 02 December 2020, 19:26:58 UTC |
| 55513cd | Michael F. Herbst | 29 November 2020, 20:00:27 UTC | Registrable intermediates | 02 December 2020, 19:26:32 UTC |
| a3891ba | Michael F. Herbst | 29 November 2020, 15:53:55 UTC | Improve timer | 02 December 2020, 19:26:32 UTC |
| 9e8485e | Michael F. Herbst | 09 June 2020, 20:46:02 UTC | Implement ADC equations in python | 02 December 2020, 19:24:55 UTC |
| 3afd0bb | Michael F. Herbst | 28 November 2020, 12:56:17 UTC | Bump version: 0.15.3 → 0.15.4 | 28 November 2020, 12:59:51 UTC |
| 27e7248 | Michael F. Herbst | 28 November 2020, 12:53:33 UTC | Indention | 28 November 2020, 12:53:33 UTC |
| 729e4d2 | Michael F. Herbst | 28 November 2020, 12:52:42 UTC | Run publish on tags | 28 November 2020, 12:52:42 UTC |
| 6c32b76 | Michael F. Herbst | 28 November 2020, 12:16:31 UTC | Bump version: 0.15.2 → 0.15.3 | 28 November 2020, 12:16:31 UTC |
| c46a59d | Maximilian Scheurer | 28 November 2020, 11:19:45 UTC | Fixes for conda on GHA (#103) * temporary fix conda pybind11 2.6 issue * try to fix ccache * try to fix pytest * fix weird error * set home dir correctly * annoying * only pybind11 from copy * all c-f * try blas=mkl * revert and install verify * pin new adccore * remove flag * downgrad core * bump macos in ci, add todo | 28 November 2020, 11:19:45 UTC |
| d6adad9 | Michael F. Herbst | 27 November 2020, 19:25:43 UTC | Merge pull request #102 from adc-connect/cvs-relax Small fixes and modularisation of Lanczos | 27 November 2020, 19:25:43 UTC |
| 2229254 | Michael F. Herbst | 27 November 2020, 14:16:08 UTC | Copy over residual_norm | 27 November 2020, 14:16:08 UTC |
| 77d90d7 | Michael F. Herbst | 26 November 2020, 16:27:21 UTC | Modularise Lanczos eigensolver | 27 November 2020, 14:15:24 UTC |
| cb16f07 | Michael F. Herbst | 26 November 2020, 13:03:09 UTC | Base method is a Method | 27 November 2020, 14:15:24 UTC |
| deb64f2 | Maximilian Scheurer | 27 November 2020, 14:04:30 UTC | State-to-state transition densities (#91) | 27 November 2020, 14:04:30 UTC |
| e302303 | Michael F. Herbst | 24 November 2020, 16:25:53 UTC | Loosen platform restrictions (#99) Co-authored-by: Maximilian Scheurer <max.scheurer@me.com> | 24 November 2020, 16:25:53 UTC |
| af7bdff | Michael F. Herbst | 24 November 2020, 07:59:12 UTC | Merge pull request #98 from adc-connect/singlespy Implement singles guesses in python | 24 November 2020, 07:59:12 UTC |
| b081de3 | Michael F. Herbst | 24 November 2020, 07:12:14 UTC | Update docs about pip installation only for Mojave | 24 November 2020, 07:13:03 UTC |
| fb9f24b | Michael F. Herbst | 22 November 2020, 16:24:37 UTC | Bug is now fixed | 22 November 2020, 16:24:37 UTC |
| cd013c8 | Michael F. Herbst | 22 November 2020, 16:20:35 UTC | Bump adccore version | 22 November 2020, 16:20:35 UTC |
| 1c70114 | Michael F. Herbst | 22 November 2020, 15:19:11 UTC | Drop wrapping guess and property functions | 22 November 2020, 15:24:08 UTC |
| 5aeca86 | Michael F. Herbst | 22 November 2020, 14:36:00 UTC | Drop obsolete functions | 22 November 2020, 14:52:35 UTC |
| 1e87504 | Michael F. Herbst | 22 November 2020, 14:34:16 UTC | Restructure guess code | 22 November 2020, 14:51:11 UTC |
| 87a596b | Michael F. Herbst | 22 November 2020, 14:15:35 UTC | Few bugfixes | 22 November 2020, 14:16:10 UTC |
| 9fa0ff1 | Michael F. Herbst | 22 November 2020, 09:12:40 UTC | Doubles guesses via simplified adccore interface | 22 November 2020, 14:16:10 UTC |
| 37fc322 | Michael F. Herbst | 19 June 2020, 20:44:33 UTC | Implement singles guesses | 22 November 2020, 14:16:10 UTC |
| 956e4e6 | Michael F. Herbst | 18 June 2020, 19:33:37 UTC | Implement zero guess | 22 November 2020, 07:56:54 UTC |
| 7f5c0db | Michael F. Herbst | 18 June 2020, 18:08:12 UTC | Remove irrep flags from interface | 22 November 2020, 07:56:54 UTC |
| d478e95 | Michael F. Herbst | 21 November 2020, 18:32:58 UTC | Switch to github actions (#97) | 21 November 2020, 18:32:58 UTC |
| 7bf1359 | Michael F. Herbst | 13 November 2020, 14:05:32 UTC | Bump version: 0.15.1 → 0.15.2 | 13 November 2020, 14:05:32 UTC |
| a1759fd | Michael F. Herbst | 13 November 2020, 14:04:49 UTC | Implement to_qcvars function (#96) | 13 November 2020, 14:04:49 UTC |
| 8649327 | Michael F. Herbst | 12 November 2020, 14:23:58 UTC | Implementation of Block-Lanczos procedure (#95) * Implement Block Lanczos * Introduce AdcMatrixShifted * Make IterativeInverse more flexible | 12 November 2020, 14:23:58 UTC |
| 96c6b9d | Michael F. Herbst | 06 November 2020, 16:06:35 UTC | Merge pull request #93 from adc-connect/input_error Introduce InputError and adapt to be compatible with recent pybind and h5py. | 06 November 2020, 16:06:35 UTC |
| 3beb48b | Michael F. Herbst | 06 November 2020, 13:05:09 UTC | Adapt to changes in HDF5 3.0.0 | 06 November 2020, 15:44:50 UTC |
| 6d68096 | Michael F. Herbst | 06 November 2020, 12:15:39 UTC | Use pybind11 2.6 array interface | 06 November 2020, 13:18:18 UTC |
| d7826a5 | Michael F. Herbst | 06 November 2020, 08:39:06 UTC | Introduce InputError | 06 November 2020, 13:18:18 UTC |
| 55436b4 | Michael F. Herbst | 14 September 2020, 10:41:22 UTC | Publication update (#92) | 14 September 2020, 10:41:22 UTC |
| 60e201c | Maximilian Scheurer | 25 August 2020, 07:44:17 UTC | Fix error in docs (#90) Outdated name `state.eigenvectors` renamed to `state.excitation_vector` (reported by Marvin, thanks!) | 25 August 2020, 07:44:17 UTC |
| 8b8b3d9 | Maximilian Scheurer | 21 August 2020, 11:01:26 UTC | Update pub.bib (#89) | 21 August 2020, 11:01:26 UTC |
