| 0f4eae7 | Maximilian Scheurer | 01 July 2023, 07:20:59 UTC | Fix problems with scipy and pyscf | 01 July 2023, 07:20:59 UTC |
| 57da290 | Michael F. Herbst | 08 June 2023, 08:08:22 UTC | Bump version: 0.15.16 → 0.15.17 | 08 June 2023, 08:08:22 UTC |
| f0bcd98 | Michael F. Herbst | 08 June 2023, 08:05:32 UTC | Solvation effects via DDX (#160) | 08 June 2023, 08:05:32 UTC |
| e55e78f | Maximilian Scheurer | 24 May 2023, 16:11:24 UTC | Try psi4 on Conda CI (#166) | 24 May 2023, 16:11:24 UTC |
| 8a19ac8 | Maximilian Scheurer | 29 April 2023, 11:38:27 UTC | Bump version: 0.15.15 → 0.15.16 | 29 April 2023, 11:38:27 UTC |
| 1a8f47b | Maximilian Scheurer | 29 April 2023, 11:34:56 UTC | Newer conda gcc (#165) * newer_conda_gcc * conda without coverage * no coverage * Wno array bounds | 29 April 2023, 11:34:56 UTC |
| fa5f086 | Maximilian Scheurer | 27 April 2023, 14:31:31 UTC | Bump version: 0.15.14 → 0.15.15 | 27 April 2023, 14:31:31 UTC |
| fd9f52a | apapapostolou | 27 April 2023, 14:15:35 UTC | Transition dipole moments for asymmetric operators (#158) * fix tdm for asymmetric operators * generalize mtms for asymmetric operators * small changes bmatrix * update tests * fix cvs tdms * flake8 code cleanup * pytest.skip and rename operators * update dump adcc * make use of State2States in test_IsrMatrix * flake8 * add adcc_reference data * use cached properties * add tests against adcc reference data * reviews * reviews: reuse lower-order functions * new test data * remove np pins * try newer macos runner --------- Co-authored-by: Maximilian Scheurer <max.scheurer@me.com> | 27 April 2023, 14:15:35 UTC |
| 023ebea | Maximilian Scheurer | 23 January 2023, 07:41:48 UTC | Fix CI (#162) * try to fix codestyle * try to fix weird pyscf failure * print clang-format version * clang-format 14 formatting * temporarily polembed only and verbose * try again * older numpy (pyscf failure) * update catch2 * fix conda env test and add comment * use newest possible single-header catch2, temp disable other tests * back to normal? | 23 January 2023, 07:41:48 UTC |
| 62dcc76 | apapapostolou | 19 October 2022, 10:03:33 UTC | updated list of authors (#156) | 19 October 2022, 10:03:33 UTC |
| fff7fde | apapapostolou | 16 October 2022, 19:36:41 UTC | implement isrmatrix_vector_product (#154) | 16 October 2022, 19:36:41 UTC |
| e58bc07 | Michael F. Herbst | 07 July 2022, 18:59:21 UTC | Avoid overly smart opteinsum (#152) | 07 July 2022, 18:59:21 UTC |
| 046c487 | Michael F. Herbst | 18 May 2022, 07:40:26 UTC | Bump version: 0.15.13 → 0.15.14 | 18 May 2022, 07:40:26 UTC |
| 4d12f12 | Michael F. Herbst | 17 May 2022, 13:28:10 UTC | Projectors and projected ADC matrix (#149) | 17 May 2022, 13:28:10 UTC |
| 5e68a0f | Susi Lehtola | 18 February 2022, 17:50:01 UTC | Simplify README.txt (#148) | 18 February 2022, 17:50:01 UTC |
| 1b39454 | Maximilian Scheurer | 11 February 2022, 19:43:29 UTC | Update README.md (#146) | 11 February 2022, 19:43:29 UTC |
| 2207e4f | Maximilian Scheurer | 05 February 2022, 16:23:39 UTC | Bump version: 0.15.12 → 0.15.13 | 05 February 2022, 16:23:39 UTC |
| 603ed5a | Maximilian Scheurer | 27 January 2022, 12:06:32 UTC | Fix bug with pyscf module import (#145) * fix pyscf import flare-up * improve error (useless before) * consolidate testdata basis set names | 27 January 2022, 12:06:32 UTC |
| b3fea7b | Michael F. Herbst | 21 January 2022, 16:21:25 UTC | Small fix to documentation upload script | 21 January 2022, 16:21:25 UTC |
| b3f6ebc | Michael F. Herbst | 21 January 2022, 15:55:57 UTC | Bump version: 0.15.11 → 0.15.12 | 21 January 2022, 15:55:57 UTC |
| cb533b8 | jonasleitner | 21 January 2022, 14:51:48 UTC | LR-PCM ADC for PSI4 (#132) * lr_pcm. should work * fix backend pcm detection for psi4 * some comments and cleanup * rename to potential * add test for PCM/PSI4 with PSI4 CIS reference * introduced env variable for cashed_backend_hf * some cleanup * fix problem with PSI4 pe + pcm tests * reviews * fix yaml generator * cleanup + psi4 specific tests * some more cleanup * first try implementing ptlr pcm * add some tests - 1) versus LR - 2) against itself * increased printout in yaml and some cleanup * add LR and ptLR for pyscf + tests * review + creating PCM and moving PE examples * fix test (cc-pvdz only in full mode) * documentation * review * adding to authors Co-authored-by: Jonas Leitner <j.leitner@stud.uni-heidelberg.de> | 21 January 2022, 14:51:48 UTC |
| fe3d42c | Michael F. Herbst | 19 January 2022, 06:20:55 UTC | Bump version: 0.15.10 → 0.15.11 | 19 January 2022, 06:20:55 UTC |
| 8857c4b | Maximilian Scheurer | 15 January 2022, 16:21:13 UTC | Smoke Tests (#144) * smoke tests * comments + install pyscf via env file * file to remove test files | 15 January 2022, 16:21:13 UTC |
| 8b03f3c | Michael F. Herbst | 13 January 2022, 17:29:39 UTC | Bump version: 0.15.9 → 0.15.10 | 13 January 2022, 17:29:39 UTC |
| 7639d4c | Maximilian Scheurer | 13 January 2022, 16:50:44 UTC | Remove our own conda and add Conda Python to CI tests (#143) * conda python on ci * some min versions * pin ltl, use bash | 13 January 2022, 16:50:44 UTC |
| f3a7aad | Maximilian Scheurer | 13 January 2022, 11:54:11 UTC | Make pandas and mpl dependencies for optional features (#141) * make pandas and mpl deps for optional features * fix broken examples * add docs * improve docs * fix and amend docs | 13 January 2022, 11:54:11 UTC |
| 864eb47 | Maximilian Scheurer | 12 January 2022, 10:22:15 UTC | adapt sha sums for older versions (#139) | 12 January 2022, 10:22:15 UTC |
| 91fa19f | Maximilian Scheurer | 06 January 2022, 11:50:06 UTC | Delete InvalidReference.py (#136) Removes unused file, duplicate in `adcc/exceptions.py` | 06 January 2022, 11:50:06 UTC |
| 2f208e2 | Maximilian Scheurer | 15 December 2021, 12:56:42 UTC | remove python 3.6 (#134) | 15 December 2021, 12:56:42 UTC |
| e4ca2ed | Michael F. Herbst | 02 June 2021, 15:59:17 UTC | Bump version: 0.15.8 → 0.15.9 | 02 June 2021, 15:59:17 UTC |
| f2d88b8 | Maximilian Scheurer | 02 June 2021, 14:15:29 UTC | Updates for solvent models (new user interface, new schemes) (#123) | 02 June 2021, 14:15:29 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 |
