2.1.0

The second release of SeQuant2 is its first "feature-complete" release. It includes the following new essential features:

feature-complete CC equation engine:
ground, excited, Fock-space, linear response
traditional and unitary
conventional and CSV (cluster-specific virtuals, i.e. OSV, PNO, etc.)
implicit-spin ("spin-orbital" or spinor), closed-shell (semibiorthogonal), open-shell
feature-complete tensor network canonicalizer (#349)
interpretation ("eval") of conventional, CSV, and noncovariant expressions
code generation ("export") for several backends, including Python (NumPy/Torch) and Julia (#220)
user-defined index spaces (#187)
user-defined custom operators (#456)
revamped I/O:
new TeX-like text format for encoding expressions
unified serialization/deseralization of expressions (#467)
modular organization (#477)

What's Changed

Documentation

• docs: Documentation for mbpt::Operator interface by @ajay-mk in #304

Other Changes

• remove SeQuant's FindTBB (very very legacy at this point) and adapt u… by @bimalgaudel in #74
• merge conner_tensorwick by @bimalgaudel in #75
• [cmake] user can define the desired C++ standard … by @evaleev in #80
• Python bindings by @evaleev in #81
• Evaleev/tests/tensor network by @evaleev in #82
• Evaleev/feature/misc by @evaleev in #83
• Evaleev/refactor/cceqs by @evaleev in #84
• move Index::ascii_label: index.hpp -> index.cpp by @evaleev in #85
• [cmake] use CMAKE_{C,CXX}COMPILER_LAUNCHER instead of RULE_LAUNCH{COMPILE,LINK} by @evaleev in #86
• TA interpreter uses lazy cleanup instead of fence by @evaleev in #87
• Implements tot evaluation and evaluation order improvements by @bimalgaudel in #76
• Refactor evaluation code. by @bimalgaudel in #88
• Refactor mbpt context by @bimalgaudel in #89
• introduced proper ExprPtr by @evaleev in #91
• Constant implementation uses boost::rational by @evaleev in #93
• [test]: Update Catch to v2.13.9 by @Krzmbrzl in #95
• mbpt::Operator track #s of Ops by @evaleev in #98
• CC lambda equations by @evaleev in #90
• Evaleev/fix/csv by @evaleev in #104
• {Sum,Product}::{append,prepend} need to clone the arguments by @evaleev in #103
• Remove clone_packed. by @bimalgaudel in #105
• Use multiprecision for Constant by @ajay-mk in #106
• use multiprecision for sequant::factorial by @ajay-mk in #109
• Address issue #110. by @bimalgaudel in #111
• Single-term optimization support for fully contracted tensor networks. by @bimalgaudel in #116
• gaudel/generalized evaluation by @bimalgaudel in #117
• introduce support for correlated vacuum by @evaleev in #112
• [mbpt] F() takes an optional argument ... by @evaleev in #119
• robust(er) spintrace + spin-free WickTheorem by @evaleev in #126
• Generate a log of evaluation when requested. by @bimalgaudel in #125
• complete mbpt::{s,m}r::op::vac_av by @evaleev in #130
• Unicode characters (non-space) can appear as tensor label while parsing string into sequant expression. by @bimalgaudel in #129
• support evaluation of expressions with runtime variables appearing as leafs by @evaleev in #131
• Support asymptotic cost computation with user provided cost function. by @bimalgaudel in #133
• Reorder terms for better cache utilization by @bimalgaudel in #147
• Add a function to estimate the peak memory required for intermediate by @bimalgaudel in #148
• Function for similarity transformation and Refactoring by @ajay-mk in #139
• Update dependencies by @bimalgaudel in #150
• Rename Lambda() functions to Λ() by @ajay-mk in #151
• Coupled Cluster Response by @ajay-mk in #141
• Fix complex ctor ignoring imaginary part by @Krzmbrzl in #137
• Prevent optimize::reorder from swallowing terms by @Krzmbrzl in #154
• Replace expression parser by @Krzmbrzl in #146
• Support energy expressions to be spintraced by @Krzmbrzl in #136
• Conner/feature/fast e3 decomp by @cmasteran1 in #144
• add complete_inactive_unoccupied space. by @cmasteran1 in #140
• fix unity builds by @evaleev in #156
• Fix sparse structure loss during evaluation by @ajay-mk in #158
• Bugfix: MPQC Doesn't compile by @ajay-mk in #159
• Feature: Distinguish adjoints with labels by @ajay-mk in #157
• resolve compilation issues in ast.hpp due to cyclic dep by @evaleev in #163
• misc cleanup by @evaleev in #164
• MBPT Misc Changes by @ajay-mk in #166
• UCC by @evaleev in #168
• [cmake] repeg pybind11 and TA by @evaleev in #169
• find python before building pybind11 by @evaleev in #170
• modularized Boost v2 by @evaleev in #176
• bump Boost requirements to 1.81 by @evaleev in #182
• Fix hash_value template resolution by @Krzmbrzl in #180
• cleanup hashing-dependent unit test results since boost <1.81 is not supported any longer by @evaleev in #184
• support for spintracing expressions with protoindices by @evaleev in #186
• Improve missing space instance error by @Krzmbrzl in #188
• Revamp and fix enable-ifs in expr.cpp by @Krzmbrzl in #138
• Streamline includes by @Krzmbrzl in #142
• Implements evaluations involving tensor-of-tensor using TiledArray by @bimalgaudel in #173
• fix mr qn combine logic by @evaleev in #190
• [ci] Fix macOS CI by @ajay-mk in #193
• inlclude boost numeric cast header. by @bimalgaudel in #195
• Add libPerm FetchContent by @Krzmbrzl in #191
• find or fetch catch2, use slim headers by @evaleev in #197
• CI: Add formatting check by @Krzmbrzl in #194
• Fix catch2 fetching by @Krzmbrzl in #198
• Implement ITF translator by @Krzmbrzl in #160
• Conner local/runtime_IndexSpace by @cmasteran1 in #187
• Doxygen cleanup by @evaleev in #199
• build fixes for c++17 by @evaleev in #201
• Bugfix in perturbed T and Λ ops by @ajay-mk in #205
• README: adjust the description of SeQuant by @evaleev in #206
• Use IndexSpaceRegistry::approximate_size in optimization by @bimalgaudel in #203
• Empty string deparses to nullptr-like ExprPtr. by @bimalgaudel in #208
• Fix clang-format by @ajay-mk in #210
• constexpr reserved bitset and null bitset. by @bimalgaudel in #209
• Factor out the gcd of the scalars when two Product summands are fused. by @bimalgaudel in #211
• Parse improvements by @Krzmbrzl in #214
• Change tracked libPerm version to v1.5.0 by @Krzmbrzl in #217
• Generalize spintracing functions by @Krzmbrzl in #219
• Use a default-constructed IndexSpaceRegistry instead of nullptr by @Krzmbrzl in #221
• Miscellaneous improvements by @Krzmbrzl in #218
• Improve clang format script by @Krzmbrzl in #215
• Singleton is thread-safe by @evaleev in #222
• Various fixes in clang-format.sh by @Krzmbrzl in #223
• Singleton::instance() returns ref by @evaleev in #225
• introduced strong types by @evaleev in #228
• EOM-CC by @ajay-mk in #174
• subspaces constructed with ignore spin on lead to faulty index compar… by @cmasteran1 in #224
• Tensors with proto-indices supported for hashing in a leaf node. by @bimalgaudel in #227
• [CI] Cancel duplicate workflows by @ajay-mk in #232
• Introduce a general operator by @ajay-mk in #229
• Support evaluation of non-particle-conserving tensors by @ajay-mk in #231
• Sphinx Documentation by @ajay-mk in #230
• [doc] Only update docs from master branch by @ajay-mk in #234
• Used for successful PNO-CCSD calculations by @bimalgaudel in #204
• Fix badges in README by @ajay-mk in #235
• Fix projection with zero ranks by @ajay-mk in #236
• {rdm,antisymmetrize}: split decl and impl by @evaleev in #239
• [docs] Fixes in README by @ajay-mk in #240
• Generalize printing of antisymm Tensors by @ajay-mk in #242
• support for non-vector-space (aux) modes in tensorials by @evaleev in #243
• Log evaluation timings beside the expressions by @bimalgaudel in #246
• Bugfix in evaluate() by @ajay-mk in #249
• Get rid of grand_index_list_ member variable by @Krzmbrzl in #252
• Test improvements by @Krzmbrzl in #253
• Implement Wick benchmark by @Krzmbrzl in #254
• More benchmarks by @Krzmbrzl in #256
• TN::canonicalize_slots produces phase associated with reordering antisymmetric bra/ket slots bundles by @evaleev in #258
• Mention Köhn group as second SeQuant dev center by @Krzmbrzl in #255
• Misc Changes related to mbpt::op by @ajay-mk in #259
• Make TensorBlockIndexComparer compare tensor blocks (slots) again by @Krzmbrzl in #251
• Robuster common sub-expression elimination by @bimalgaudel in #257
• EOM-EA/IP by @ajay-mk in #238
• CSV trans logic and logger flush. by @bimalgaudel in #260
• Log terms being evaluated. by @bimalgaudel in #261
• bliss graph produced with texlabels for tensors by @evaleev in #262
• named args make bliss graph by @evaleev in #263
• Documentation Revamp by @ajay-mk in #266
• Refactor deprecated use of shared_ptr atomic access API by @Krzmbrzl in #269
• Improve test setup by @Krzmbrzl in #270
• Explicitly enable building tests on CI by @Krzmbrzl in #273
• support for AO spaces by @evaleev in #264
• reorg Logger's eval fields by @evaleev in #277
• disable eval tracing by default even if configured with SEQUANT_EVAL_TRACE=ON by @evaleev in #278
• Put CSV-transformation tensors after the full-basis tensors. by @bimalgaudel in #279
• fixups for CSV integral transform by @evaleev in #281
• Switch over to using TensorNetworkV2 by @Krzmbrzl in #268
• More doc improvements by @Krzmbrzl in #271
• MR support by @Krzmbrzl in #267
• Cmake fix export by @Krzmbrzl in #283
• evaluation tracing includes size of TA tensors by @evaleev in #284
• Restore docs sections by @ajay-mk in #289
• Fix scalar * tensor binarizing to tree with tensor as root by @Krzmbrzl in #286
• Fix bugs in TNv2::canonicalize_slots phase detection by @Krzmbrzl in #293
• Restore more docs by @ajay-mk in #292
• docs: Fixup #292 by @ajay-mk in #294
• Add ext index consistency check to spintrace() by @Krzmbrzl in #282
• Modernize the evaluation code. by @bimalgaudel in #288
• Fix Operator canonicalization related bugs by @ajay-mk in #275
• Improve CC Docs by @ajay-mk in #295
• docs: fix a typo in cc.rst by @ajay-mk in #298
• deparse is cleaner than to_latex as label of Constant by @bimalgaudel in #299
• fix: Handle empty range in input_to_canonical_parity function by @ajay-mk in #300
• Update Dependency Versions by @ajay-mk in #301
• TNV2::create_graph: optional labels by @evaleev in #302
• Add usage examples for external interface by @Krzmbrzl in #308
• Misc improvements by @Krzmbrzl in #311
• Fix Include Guards by @ajay-mk in #310
• Include cstdlib header and find catch2 before fetching. by @bimalgaudel in #312
• Add CC benchmark by @Krzmbrzl in #313
• Run /doc/examples/ by @ajay-mk in #318
• Drop find_package from FindOrFetchGoogleBenchmark by @ajay-mk in #319
• faster Index by @evaleev in #315
• introduced IndexSpace::Attr::reserved (=Index::default_space_attr) by @evaleev in #320
• faster and slimmer space registries by @evaleev in #322
• Fix parenthesization in condition by @Krzmbrzl in #323
• Compute intermediate hashes strictly. by @bimalgaudel in #317
• Update tracked libPerm version by @Krzmbrzl in #324
• Can disable thread-safety of context manipulation by @evaleev in #326
• illustrate TNv1 flaw by @evaleev in #325
• Op: can override default ISR when calling {is_pure_qpcreator, is_qpcreator, qpcreator_space, is_pure_qpannihilator, is_qpannihilator, qpannihilator_space} by @evaleev in #327
• Fixup 327 by @ajay-mk in #330
• use boost::container::small_vector for bliss::{Graph,Digraph}::Vertex::edges* by @evaleev in #332
• TNv1: avoid Index::full_label() by @evaleev in #333
• TNv2 performance improvements by @Krzmbrzl in #314
• Harden CI by @Krzmbrzl in #328
• Fix wrong vertex determination in TNv2::canonicalize_slots by @Krzmbrzl in #337
• Optimize docs deployment by @ajay-mk in #334
• optimized Sum canonicalization by @ABesharat in #305
• locale switch: en_US.UTF8 -> C.UTF8 by @evaleev in #339
• memoizing_hash improvements by @evaleev in #338
• fix "empty" unit tests by @evaleev in #341
• [eval] tensor products are deduced to be asymmetric in all respects by @evaleev in #348
• Tensor::static_equal checks {braket,particle}_symmetry by @evaleev in #346
• Tensor::hash_value accounts for braket and particle symmetry by @evaleev in #344
• TNV3 by @evaleev in #349
• [unit] "long" wick tests had wrong reference term counts by @evaleev in #350
• support for cosub braket typesetting by @evaleev in #352
• null Index usable in bra and ket Tensor slots by @evaleev in #354
• amends #354 by @evaleev in #356
• TNV3: support for BraKetSymmetry by @evaleev in #357
• fixup TNV3 dot generation flaws by @evaleev in #358
• TNV3: create tex version of aux_ labels by @evaleev in #359
• Undo indices() -> braketaux() renaming by @Krzmbrzl in #360
• Export framework by @Krzmbrzl in #220
• Misc small fixes by @Krzmbrzl in #362
• TNV3: tuneup/cleanup by @evaleev in #364
• Revert "build executables for tests as needed" by @Krzmbrzl in #365
• canonicalize: method used for canonicalizing TNs can be controlled by user via param/context by @evaleev in #366
• Code maintenance by @Krzmbrzl in #363
• Better error handling by @Krzmbrzl in #367
• Revamp ext interface by @Krzmbrzl in #369
• Remove invalid enums entries by @Krzmbrzl in #370
• Update Python bindings setup by @Krzmbrzl in #368
• Change license to LGPL by @Krzmbrzl in #371
• Improve Biorthogonalization by @ABesharat in #297
• Rename particle symmetry to column symmetry by @Krzmbrzl in #372
• use 64-bit hash to produce bliss graph hashes for users by @evaleev in #373
• TensorBlockCompare benchmark by @Krzmbrzl in #375
• IndexSpaceRegistry cleanup + paper example by @evaleev in #376
• better support for noncovariant expressions by @evaleev in #377
• fix contractions by @evaleev in #378
• Add validation assertions at runtime for evaluation examples by @bimalgaudel in #382
• fix TN sum canonicalization by @evaleev in #379
• cleanup of closed_shell_CC_spintrace by @ABesharat in #383
• Get rid of sequant/core/any.hpp by @Krzmbrzl in #385
• Fix dependencies by @Krzmbrzl in #386
• Detailed CC Profiling Options by @ajay-mk in #374
• Sum::canonicalize() does not assume perfect hash by @evaleev in #387
• better support for noncovariant networks in TN/WT by @evaleev in #388
• spin(trace) code is moved to mbpt namespace by @evaleev in #389
• WK biorthogonalization: rename "Cleanup" into "NNS Project" by @evaleev in #390
• move all TN versions into tensor_network subdir, alias TensrNetwork to TensorNetworkV3 by @evaleev in #394
• Implement substitution/replacement capabilities by @Krzmbrzl in #392
• introduce flatten by @evaleev in #396
• fixup SEQUANT_UNREACHABLE for safe uses with unscoped if-else clauses by @evaleev in #397
• CI: Hush Warnings and Update Versions by @ajay-mk in #398
• WickTheorem: contract and reduce rules handle noncovariance better by @evaleev in #401
• WickTheorem::reduce: do not use exceptions to return zero result by @evaleev in #402
• fixup ISR::valid_intersection by @evaleev in #404
• Fix Printing of A/S/P Operators by @ajay-mk in #403
• MBPT Utility Functions & Refactor by @ajay-mk in #400
• cleanup vac_av by @evaleev in #405
• Workaround bug in external interface by @Krzmbrzl in #406
• Fix ext interface by @Krzmbrzl in #407
• Disable maybe-uninitialized warning by @Krzmbrzl in #408
• Custom asserts by @Krzmbrzl in #409
• Misc improvements by @Krzmbrzl in #410
• ResultExpr improvements by @Krzmbrzl in #411
• Yet more misc improvements by @Krzmbrzl in #412
• More SEQUANT_ASSERT by @ajay-mk in #414
• fixes Sum(Range) ctor work correctly when Range={Expr,ExprPtr} by @evaleev in #413
• Product(Expr) and Product(ExprPtr) do the "right" thing by @evaleev in #415
• Improved assert message by @Krzmbrzl in #416
• Implement an expression validation function by @Krzmbrzl in #417
• Initialize remaining members of AbstractGraph by @Krzmbrzl in #420
• Fix Git Metadata Fetching by @ajay-mk in #422
• CC examples/integration tests: Print Git revision and number of threads by @ajay-mk in #423
• (more) eager reduction by @evaleev in #424
• Include .ipp files in clang-format check by @ajay-mk in #425
• Benchmark Comparison Workflow by @ajay-mk in #331
• Batching Index Support by @ajay-mk in #309
• temporarily revert default canonicalization to complete by @evaleev in #427
• domain/eval -> core/eval by @evaleev in #428
• Fix shell injection vulnerability in test_export_python.cpp by @Copilot in #430
• [example] csv density by @evaleev in #434
• [example]: Triples CSV Density by @ajay-mk in #436
• [export] minimal numpy support by @evaleev in #429
• Tensor hypercontraction by @obackhouse in #433
• mbpt::lst: add support for explicit commutators by @ajay-mk in #439
• [doc] optionally use doxygen HTML API docs rather than breathe/exhale-generated HTML by @evaleev in #440
• published API docs to be generated by breathe/exhale by @evaleev in #443
• [skip ci] publish docs if dispatched workflow manually by @evaleev in #444
• [dox] revised the logos by @evaleev in #445
• fixup ODR violations in ast.hpp by @evaleev in #448
• CI: Add time limit by @ajay-mk in #447
• Extend overloads for arithmetic operators of ExprPtr by @Krzmbrzl in #450
• Fix external index determination by @Krzmbrzl in #449
• ci: Use CPU PyTorch wheel by @ajay-mk in #453
• Extend overloads for arithmetic operators of ExprPtr by @ajay-mk in #452
• Only attempt to apply DF tensor to viable tensors by @Krzmbrzl in #454
• Addressing closed-shell spin-tracing issues by @ABesharat in #441
• Update vac_av files by @ajay-mk in #455
• Add manuscript examples to test suite by @ajay-mk in #451
• Document SEQUANT_ASSERT_BEHAVIOR option by @Krzmbrzl in #460
• Fix multiple blocks for same result overwriting each other by @Krzmbrzl in #461
• Deprecate INSTALL.md by @Krzmbrzl in #458
• Revamp handling of Eigen dependency by @Krzmbrzl in #459
• SQ/eval backends reorganization by @evaleev in #465
• Azam/feature/hardcoded biorthogonal coefficients by @ABesharat in #457
• amends #457 by @evaleev in #466
• (Anti)symmetrization operators include normalization to ensure idempotency by @ABesharat in #464
• Custom Operator Registry Support by @ajay-mk in #456
• Update actions by @Krzmbrzl in #468
• Revamp label decoration logic in mbpt::Operator by @ajay-mk in #469
• remove the redundant NF in srcc by @ABesharat in #470
• Fix integration tests by @Krzmbrzl in #472
• Revise fix for integration tests by @Krzmbrzl in #473
• Handle full contraction in Flops computation by @ajay-mk in #474
• Combine biortho and post-process steps by @ABesharat in #475
• Remove redundant index_list function by @Krzmbrzl in #479
• Azam/feature/move WK-related functions by @ABesharat in #480
• CC: Improved Unitary ansatz support by @ajay-mk in #478
• Finish Up UCC PR by @ajay-mk in #481
• modularization by @evaleev in #477
• Remove .codecov.yml by @ajay-mk in #483
• TAPP as interpreter backend by @evaleev in #482
• Introduce explicit I/O namespace by @Krzmbrzl in #467
• Make external index handling more robust by @Krzmbrzl in #476
• Separate optimize by @Krzmbrzl in #484
• check if P0522R0 is implemented by the compiler by @evaleev in #485
• Misc Fixes by @ajay-mk in #486
• [cmake] sync with ValeevGroup/tiledarray#537 by @evaleev in #487
• Support non-covariant indices in evaluation expressions. by @bimalgaudel in #462
• [ci] switch formatting_check.yml to direct use of clang-format-17 package by @evaleev in #489
• add noncovariant export tests by @evaleev in #488
• initial boilerplate refresh for 2.1.0 by @evaleev in #490

New Contributors

• @Krzmbrzl made their first contribution in #95
• @ABesharat made their first contribution in #305
• @Copilot made their first contribution in #430
• @obackhouse made their first contribution in #433

Full Changelog: v2.0.0...v2.1.0