24d6489 | Maximilian Scheurer | 01 July 2021, 12:03:46 UTC | PE MP and ADC gradients | 01 July 2021, 12:03:46 UTC |
365cd5a | Maximilian Scheurer | 16 January 2021, 11:46:39 UTC | add basis gradient tests lgtm and coveralls (hopefully) more fdiff fix | 03 June 2021, 13:57:19 UTC |
4b4b5f9 | Maximilian Scheurer | 11 January 2021, 14:07:53 UTC | getting started on gradients with psi4 fix dot product issue for bare tensors add working gradient implementation add gradient provider to pyscf flake fix excitation view tests | 03 June 2021, 12:54:27 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 |
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 |
e79a514 | Michael F. Herbst | 07 August 2020, 15:38:04 UTC | Update memory_pool.py (#87) Extend documentation of `memory_pool`. | 07 August 2020, 15:38:04 UTC |
db6e4e6 | Maximilian Scheurer | 25 July 2020, 10:41:26 UTC | downgrade 10.14 XCode version (#85) | 25 July 2020, 10:41:26 UTC |