v0.0.1 initial cuest support
What's Changed
- Feat/libcint by @JorgeG94 in #1
- Feat/ford docs by @JorgeG94 in #2
- verbose printing of n_mer energies by @JorgeG94 in #4
- serial worker for fragmented calculation by @JorgeG94 in #5
- Chore/refactor mbe routines by @JorgeG94 in #6
- remove warnings by @JorgeG94 in #7
- hash tables for mbe by @JorgeG94 in #8
- add non blocking comms although they're not doing much (yet) by @JorgeG94 in #9
- use result type and new pic-mpi logical value by @JorgeG94 in #10
- introduce an energy type for nicer storage of results by @JorgeG94 in #11
- xtb fragmented gradient by @JorgeG94 in #12
- use method and calc types by @JorgeG94 in #13
- add CI by @JorgeG94 in #14
- new input format by @JorgeG94 in #15
- better basis set handling by @JorgeG94 in #16
- fixing linter warnings by @JorgeG94 in #17
- h_caps for energy by @JorgeG94 in #18
- read the docs by @JorgeG94 in #19
- add rst docs by @JorgeG94 in #20
- updates by @JorgeG94 in #21
- just the rtd theme by @JorgeG94 in #22
- maybe use python 3.12 by @JorgeG94 in #23
- subsections by @JorgeG94 in #24
- readme for docs by @JorgeG94 in #25
- multi molecule support by @JorgeG94 in #26
- catch overlapping fragments if not allowed by @JorgeG94 in #27
- error derived type by @JorgeG94 in #28
- lol I was not processing charges by @JorgeG94 in #29
- overlapping monomers seem to be working for energy by @JorgeG94 in #30
- Feat/validation by @JorgeG94 in #31
- refactor things out of main because we are software engineers by @JorgeG94 in #32
- MPI implementation for the GMBE(n) by @JorgeG94 in #33
- Chore/cleanup by @JorgeG94 in #34
- docs and a very very very verbose getting started by @JorgeG94 in #35
- gradients! by @JorgeG94 in #36
- add a way to also deal with x by x matrices by @JorgeG94 in #37
- finite differences hessian for unfragmented calculations by @JorgeG94 in #38
- fragemented hessians by @JorgeG94 in #39
- distributed unfragemtned hessians by @JorgeG94 in #40
- refactor the numerical hessian to a single loop by @JorgeG94 in #41
- remove printing by @JorgeG94 in #42
- update some docs by @JorgeG94 in #43
- add a config type to hodl the necessary data by @JorgeG94 in #45
- Feat/prep for dynamics by @JorgeG94 in #44
- add minimal interatomic distance to the json printout by @JorgeG94 in #55
- Chore/docs update by @JorgeG94 in #56
- distance cutoffs by @JorgeG94 in #57
- Feat/sort the queue by @JorgeG94 in #58
- how to run in readme by @JorgeG94 in #60
- error type better and fixing some bugs by @JorgeG94 in #61
- Fix/error type flang by @JorgeG94 in #63
- Feat/submodules by @JorgeG94 in #62
- int64 considerations I forgot to push by @JorgeG94 in #64
- Fix/calc type non optional by @JorgeG94 in #65
- Fix/max pie terms by @JorgeG94 in #66
- gmbe hessians by @JorgeG94 in #68
- revert omp by @JorgeG94 in #69
- refactor mbe energy by @JorgeG94 in #70
- vibrational analysis enabled for all methodologies by @JorgeG94 in #71
- Fix/lib install by @JorgeG94 in #74
- Feat/more errors by @JorgeG94 in #75
- Feat/mpi resources wrapper by @JorgeG94 in #76
- dipoles and solvation by @JorgeG94 in #77
- Ir intensities by @JorgeG94 in #78
- fragmented ir intensities by @JorgeG94 in #80
- Chore/validation refactor by @JorgeG94 in #81
- thermochemistry by @JorgeG94 in #82
- Feat/io cleanup by @JorgeG94 in #83
- Docs/json output by @JorgeG94 in #84
- nicer keywoords by @JorgeG94 in #87
- Refactor/json handling output by @JorgeG94 in #90
- Fix/screening by @JorgeG94 in #91
- docs docs by @JorgeG94 in #92
- Yay/badges by @JorgeG94 in #95
- polymorphic types for the calculator by @JorgeG94 in #94
- factory type extension for the calculator type by @JorgeG94 in #97
- Fix/fpm build by @JorgeG94 in #98
- Chore/cmake but nicer by @JorgeG94 in #99
- maybe codecov? by @JorgeG94 in #100
- more tests by @JorgeG94 in #101
- Feat/test parallel hess by @JorgeG94 in #102
- better calculation defaults by @JorgeG94 in #103
- fix some small things by @JorgeG94 in #104
- Feat/mbe refactor by @JorgeG94 in #105
- Refactor/driver by @JorgeG94 in #106
- Refactor/parser config by @JorgeG94 in #107
- Refactor/mpi coords by @JorgeG94 in #108
- Feat/multi rank comm by @JorgeG94 in #109
- Add missing FORD docstrings for group result batching and shard I/O APIs by @JorgeG94 with @Copilot in #110
New Contributors
Full Changelog: https://github.com/JorgeG94/metalquicha/commits/v0.0.0
What's Changed
- Print HOMO and LUMO energies by @fionacyu in #113
- oh lawd he (cuest) comin' by @JorgeG94 in #112
- Feat/diis device by @JorgeG94 in #115
- Feat/hess upgrades by @JorgeG94 in #114
New Contributors
Full Changelog: v0.0.0...v0.0.1
Contributors
JorgeG94 and fionacyu