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Changelog

v0.4.0 / 2024-MM-DD (Unreleased)

Breaking Changes

  • #36 Feature -- as the embedded point charges aren't fully validated and (in the QCEngine computer function of the high-level interface) only work with Psi4 anyways, they are now hidden. Set environment variable QCMANYBODY_EMBEDDING_CHARGES=1 to access functionality. @loriab

New Features

Enhancements

  • #36 Utils -- when adding up results from many molecular species, now the compensated sums math.fsum or numpy.sum are used.

Bug Fixes

Misc.

MUST (Unmerged)

WIP (Unmerged)

v0.3.0 / 2024-07-21

Breaking Changes

  • #28 Intf -- low-level "core" interface renamed from ManyBodyCalculator to ManyBodyCore. The old name will continue to work for a few months. Also, its file changed from manybody.py to core.py but it was already a top-level import. @loriab
  • #30 Intf -- low-level "core" interface now requires named arguments beyond the first recognizable ones (mol, bsse_type, levels). @loriab
  • #32 Intf -- "high-level" interface now no longer stores QCVariables (or any other results dicts) in extras @loriab
  • #32 Utils -- qcmanybody.utils.collect_vars now returns with keys from ManyBodyResultProperties rather than QCVariables. @loriab
  • #32 Utils -- arguments rearranged in qcmanybody.tests.utils.run_qcengine (use serial backend for core interface) to align with ManyBodyCore init arguments. @loriab

New Features

  • #32 Schema -- a new function ManyBodyResultProperties.to_qcvariables() returns a translation map to QCVariables keys. @loriab
  • #32 Schema -- a new function qcmanybody.utils.translate_qcvariables(map) switches between QCVariable and QCSchema keys. @loriab
  • #33 Schema -- ManyBodySpecification.extras added. @loriab
  • #34 Schema -- Add schema_version to AtomicSpecification, ManyBodySpecification, ManyBodyKeywords, ManyBodyInput, and ManyBodyResultProperties. @loriab

Enhancements

  • #28 Intf -- high-level interface is now importable from the top level module. @loriab
  • #29 Maint -- QCEngine is needed only for the continuous running function of the high-level interface, so making it an optional dependency. @loriab
  • #30 Intf -- low-level "core" interface now accepts a molecule in partial schema dictionary format rather than requiring a constructed qcelemental.Molecule object. If the molecule is a single large fragment, an error is thrown. @loriab
  • #30 Docs -- add end-to-end demos in test_examples. @loriab
  • #31 Schema -- add "none" as a bsse_type alias to "nocp". @loriab
  • #34 Schema -- Allow environment variable QCMANYBODY_MAX_NBODY to influence the body-level to which ManyBodyResultProperties is defined added. @loriab
  • #34 Schema -- added discriminator to input for GeneralizedOptimizationInput and GeneralizedOptimizationResult models to allow input from dicts (rather than models) in OptKing. Further specialized QCElemental. @loriab
  • #34 Schema -- ManyBodyResultProperties is still only explicitly enumerated up to tetramers, but now it allows through higher-body fields when they match a pattern. @loriab
  • #34 Maint -- start testing optimizations through QCEngine. @loriab
  • #34 Util -- add labeler(..., opaque=False) option to produce eye-friendly (1)@(1, 2) style lablels as well as the semi-opaque internal style. Also always convent single ints to tuples now. Function delabeler can decode the new style. @loriab
  • #34 Intf -- sort "core" nbodies_per_mc_level dictionary so model chemistries are in a predictable 1b, 2b, ..., supersystem order. Check that high-level (different data structure) agrees.
  • #34 Util -- add short ordinal model chemistry level (e.g., §A) to the format_calc_plan and print_nbody_energy summaries. @loriab
  • #34 Util -- add function modelchem_labels to associate n-body level, model chemistry level, one-char ordinal modelchem label, and n-bodies-covered modelchem label. @loriab

v0.2.1 / 2024-05-14

Enhancements

  • #27 Intf -- move high-level interface from qcmb.qcng_computer.ManyBodyComputerQCNG to qcmb.computer.ManyBodyComputer. Suppressed remaining printing. @loriab

v0.2.0 / 2024-05-13

New Features

  • #25 Schema -- added a new field ManyBodyResults.component_results to store subsystem AtomicResults (or other Result if layered computation). By default this is not stored, but it can be with ManyBodyInput.protocols.component_results = "all". @loriab
  • #25 Schema -- added GeneralizedOptimizationInput and GeneralizedOptimizationResult models as temporary extensions of OptimizationInput/Result when the optimizer can run ManyBodyInputs through QCEngine, not just AtomicInputs. Needs special QCElemental, QCEngine, and OptKing to work for now. @loriab

Enhancements

  • #22 Intf -- move high-level interface to main directory and remove unused functions. Most common route into interface is now: qcmb.ManyBodyComputerQCNG.from_manybodyinput. @loriab
  • #25 Schema -- AtomicSpecification.protocols set in ManyBodySpecification.specification will now be observed. @loriab
  • #26 Schema -- add AtomicSpecification.extras. @loriab

Bug Fixes

  • #25 Schema -- ManyBodyKeywords.embedding_charges now default to None rather than empty dict. @loriab

Misc.

  • #21 Docs -- installation and molecule. @bennybp
  • #24 Intf -- release "frozen" pydantic on high-level ManyBodyComputerQCNG, so core-interface ManyBodyCalculator can live on the class. @loriab
  • #26 Cleanup -- remove most debug printing. @loriab

v0.1.0 / 2024-04-24

New Features

  • Runs CP, NoCP, VMFC energies, gradients, and Hessians. @bennybp @loriab