v0.1.0

What's Changed

• Migrate to json as input file format over my home cooked formatting by @JorgeG94 in #116
• read effective core potentials from the BSE basis files by @JorgeG94 in #119
• feat/python interface by @JorgeG94 in #120
• fix/scf convergence by @JorgeG94 in #121
• feat/checkpoint restart by @JorgeG94 in #122
• feat/hdf5 checkpoints by @JorgeG94 in #123
• feat/properties by @JorgeG94 in #124
• feat/cpu backend by @JorgeG94 in #125
• feat/cpu fragmented hf by @JorgeG94 in #126
• density-fit J and K, the way cuEST always does by @JorgeG94 in #127
• feat/libxc by @JorgeG94 in #128
• Feat/scf direct by @JorgeG94 in #130
• route density-fitted exchange through the occupied orbitals by @JorgeG94 in #131
• exercise the Python interface in CI, and document it by @JorgeG94 in #132
• add Lebedev-Laikov angular quadrature by @JorgeG94 in #134
• Feat/dft grid radial by @JorgeG94 in #135
• Feat/dft grid partition by @JorgeG94 in #136
• Feat/dft grid assembly by @JorgeG94 in #137
• Feat/dft grid pruning by @JorgeG94 in #138
• Chore/backends dir by @JorgeG94 in #139
• make density fitting reachable, and stop losing backend errors by @JorgeG94 in #141
• clean by @JorgeG94 in #142
• Docs/readme python by @JorgeG94 in #143
• let the release architecture flags be overridden by @JorgeG94 in #118
• ignore CMake build trees under any name by @JorgeG94 in #144
• route Cartesian basis sets instead of reading them as spherical by @JorgeG94 in #145
• Feat/cpu validation breadth by @JorgeG94 in #146
• Perf/general contraction by @JorgeG94 in #148
• Give the DF 3c2e fitting integrals an optimizer by @JorgeG94 in #149
• Add unrestricted Hartree-Fock to the CPU backend by @JorgeG94 in #150
• Add conventional MP2 with spin-component scaling by @JorgeG94 in #151
• Add RI-MP2 by @JorgeG94 in #152
• Speed up the three-centre driver and RI-MP2 energy loop by @JorgeG94 in #153
• Optimize the MP2 four-index transform by @JorgeG94 in #154
• Fix Python-driven fragmented runs: broken bonds, threading, and per-fragment charge by @JorgeG94 in #156
• Feat/cpu atomic guess by @JorgeG94 in #157
• Add spin-orbital CCSD and (T) on the CPU by @JorgeG94 in #158
• Wire coupled cluster into the input deck by @JorgeG94 in #159
• Add RI-CCSD and RI-CCSD(T) on the CPU by @JorgeG94 in #160
• Chore/validation inputs tree by @JorgeG94 in #161
• document the methods that arrived without docs by @JorgeG94 in #162
• Feat/cpu dft by @JorgeG94 in #163
• Feat/dft wiring by @JorgeG94 in #164
• unrestricted Kohn-Sham, LDA through range-separated hybrid by @JorgeG94 in #165
• wire cuEST's polarizable continuum into the SCF by @JorgeG94 in #166
• Fix/cray by @JorgeG94 in #167
• Feat/efp makefp by @JorgeG94 in #168
• Mqc geoopt by @JorgeG94 in #170
• uptick deps by @JorgeG94 in #171
• Feat/efp efp by @JorgeG94 in #172
• Feat/cpu integral perf by @JorgeG94 in #173
• Fix CPHF non-convergence: keep density-weighted screening out of the response operator by @JorgeG94 in #184
• Fix flaky distributed-polarizability test: tie on the yy diagonal by @JorgeG94 in #185
• Weight integral screening by the density it multiplies by @JorgeG94 in #174
• Build the Fock matrix from the density change, not the density by @JorgeG94 in #175
• Carry a converged small-basis density into a larger basis as a guess by @JorgeG94 in #176
• Analytic RHF and UHF gradients on the CPU backend by @JorgeG94 in #177
• Density-fitted RHF gradients by @JorgeG94 in #178
• Kohn-Sham gradients, LDA by @JorgeG94 in #179
• GGA and hybrid-GGA Kohn-Sham gradients by @JorgeG94 in #180
• validation by @JorgeG94 in #186
• mp2 grads by @JorgeG94 in #187
• mgga grads by @JorgeG94 in #190
• rimp2 grads by @JorgeG94 in #188
• Feat/cpu gradients mgga by @JorgeG94 in #191
• Feat/cpu gradients df dft by @JorgeG94 in #192
• Feat/sapt by @JorgeG94 in #193
• load each basis set once instead of once per element by @JorgeG94 in #194
• keep hand-maintained cases in the manifest across a regeneration by @JorgeG94 in #195
• Wiberg–Mayer bond orders from xTB by @JorgeG94 in #197
• Mulliken and CHELPG atomic charges by @JorgeG94 in #198
• FMO and EE-MBE to arbitrary order by @JorgeG94 in #199
• Verbose convergence tables (SCF/FMO/CCSD/geo-opt), makefp SCF fixes, and friends by @JorgeG94 in #201
• Start the SCF from Wolfsberg-Helmholz, not from the core Hamiltonian by @JorgeG94 in #202
• Feat/cpu xc kernel by @JorgeG94 in #203
• Feat/counterpoise by @JorgeG94 in #204
• Chore/validation to testdrive by @JorgeG94 in #206
• enable DF for DFT and RI gradients by @JorgeG94 in #208
• Docs/counterpoise by @JorgeG94 in #209
• amek ricc fast by @JorgeG94 in #210
• scale diis error by @JorgeG94 in #211
• make makeefp good by @JorgeG94 in #212
• Feat/mgga kernel by @JorgeG94 in #214
• Give the continuum a gradient by @JorgeG94 in #216
• add optional cuest option the json and uptick pic-mpi for a cray filaure by @JorgeG94 in #205
• make HF faster by @JorgeG94 in #217
• Feat/aambs basis by @JorgeG94 in #218
• Document the quasi-atomic bonding analysis by @JorgeG94 in #221
• Feat/mcscf by @JorgeG94 in #219
• Add a spatial-orbital coupled cluster path by @JorgeG94 in #223
• Turn the spatial CCSD iteration into matrix products by @JorgeG94 in #224
• Batch the perturbative triples over the innermost virtual by @JorgeG94 in #225
• Cover RI-CCSD(T) on the spatial path by @JorgeG94 in #226
• Give the fitted ladder both algorithms and choose between them by @JorgeG94 in #227
• Thread the perturbative triples over virtual pairs by @JorgeG94 in #228
• Thread the CCSD iteration, conventional and fitted by @JorgeG94 in #229
• ormas by @JorgeG94 in #231
• Feat/ieda by...

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

• @JorgeG94 made their first contribution in #1

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

• @fionacyu made their first contribution in #113

Full Changelog: v0.0.0...v0.0.1