Code

Modular Driver Result#263

Code

Merged

mergify[bot] merged 76 commits intoqiskit-community:mainqiskit-community/qiskit-nature:mainfrom mrossinek:modular_driver_resultmrossinek/qiskit-nature:modular_driver_resultCopy head branch name to clipboardJul 30, 2021

+4,138-1,681

Commits

Commits on Jul 2, 2021

• WIP: add initial (dumb) ElectronicDriverResult

  mrossinek

  committed
  363af07

• Extract IntegralProperty

  mrossinek

  committed
  8992ea7

• WIP: ActiveSpaceTransformer migration

  Show description for e45f7fe
  mrossinek

  committed
  e45f7fe

• More WIP stuff

  mrossinek

  committed
  075cb9f

• Simplify ElectronicIntegral juggling

  mrossinek

  committed
  5288995

• Pass list of active orbital indices to reduce_system_size method

  mrossinek

  committed
  7cc1199

• Improve property handling

  mrossinek

  committed
  57ffae0

• Improve electronic integral access

  mrossinek

  committed
  c677972

• Fix TotalDipoleMoment as Iterable Property

  mrossinek

  committed
  5ad6cbb

• Extract CompositeProperty

  mrossinek

  committed
  57e6f48

• Improve ASTrafo readability

  mrossinek

  committed
  26a3e08

• Run black

  mrossinek

  committed
  9f41cc3

• Docs/repr updates

  mrossinek

  committed
  24ad01d

• Fix Property tests

  mrossinek

  committed
  6e5a13e

• Add compose docs

  mrossinek

  committed
  6263234

• Integrate ElectronicDriverResult into ElectronicStructureProblem

  mrossinek

  committed
  c2595f5

• Fix linters

  mrossinek

  committed
  1791072

Commits on Jul 5, 2021

• Fix mypy

  mrossinek

  committed
  5f4ec44

• Extract DriverResult

  mrossinek

  committed
  f4995b1

• Fix spell

  mrossinek

  committed
  5976f06

• Fix lint

  mrossinek

  committed
  ad4df27

• Straight forward extraction of interpret methods

  mrossinek

  committed
  a5c7781

• Migrate FreezeCoreTransformer

  mrossinek

  committed
  f621ed4

• Fix tests

  mrossinek

  committed
  21467da

• More fixes

  mrossinek

  committed
  587178c

• Fix for pylint<2.9

  mrossinek

  committed
  17a4dea

• Protect against None-cases

  mrossinek

  committed
  333fe53

• Fix false positive under Python 3.6

  mrossinek

  committed
  cac1f89

• More None-safety

  mrossinek

  committed
  9cd9135

• Run black

  mrossinek

  committed
  e02e72a

• Fix mypy

  mrossinek

  committed
  fc811a9

Commits on Jul 6, 2021

• Properly deprecate build_ferm_op_from_ints

  mrossinek

  committed
  3ffedd3

• Deprecate old Transformer interface

  mrossinek

  committed
  d52c647

• Unittest + docs for electronic.integrals

  mrossinek

  committed
  7a906d6

• Unittests for CompositeProperty

  mrossinek

  committed
  efda3d5

• More unittests

  mrossinek

  committed
  67b9fe2

• More docs

  mrossinek

  committed
  b9f7066

• Remove unused import

  mrossinek

  committed
  10eefcc

Commits on Jul 12, 2021

• Merge branch 'main' into modular_driver_result

  mrossinek

  committed
  0d0def5

• Commit review suggestion

  Show description for 9767aef
  

  mrossinek

  and

  Dariusz Lasecki

  committed
  9767aef

• Join string representation only once

  mrossinek

  committed
  cf37d92

• Extend __repr__ and flat internal integral storage to vibrational properties

  mrossinek

  committed
  ccab8a7

• Add error messages and warnings

  mrossinek

  committed
  0fff13d

• Fix args documentation

  mrossinek

  committed
  d310573

• Fix linters

  mrossinek

  committed
  35d1a94

Commits on Jul 15, 2021

• Apply suggestions from code review

  Show description for b3d82b9
  

  mrossinek

  and

  pbark

  authored
  b3d82b9

• Merge branch 'main' into modular_driver_result

  mrossinek

  committed
  b12bf72

• More suggestions from code review

  mrossinek

  committed
  a6e7511

• Define __str__ instead of __repr__

  mrossinek

  committed
  7fe9d33

• Fix lint

  mrossinek

  committed
  fa110d1

• Merge branch 'main' into modular_driver_result

  manoelmarques

  authored
  c84e52e

Commits on Jul 20, 2021

• Add driver metadata

  mrossinek

  committed
  5f6edf7

• Rename CompositeProperty -> GroupedProperty

  mrossinek

  committed
  38a879e

• Move Molecule.count_orbitals to FreezeCoreTransformer.count_core_orbitals

  mrossinek

  committed
  6898c28

• Document dual purpose of ParticleNumber property

  mrossinek

  committed
  4fbd3e8

• Clarify distinction of electronic, nuclear and total energy/dipole components

  mrossinek

  committed
  3b6e53c

• Add additional (purely informational) data to ElectronicEnergy

  mrossinek

  committed
  ddcd5d1

• Fix ParticleNumber.interpret method

  mrossinek

  committed
  c242e08

• Merge branch 'main' into modular_driver_result

  manoelmarques

  authored
  4aa816a

• Merge branch 'main' into modular_driver_result

  manoelmarques

  authored
  37c77f4

Commits on Jul 23, 2021

• Merge branch 'main' into modular_driver_result

  mrossinek

  authored
  093881f

Commits on Jul 26, 2021

• Merge branch 'main' into modular_driver_result

  mrossinek

  committed
  1cbad1a

• Fix transformer deprecation

  mrossinek

  committed
  f3d34fd

Commits on Jul 28, 2021

• Review suggestions

  mrossinek

  committed
  a88ae41

• Improved electronic/vibrational property subtyping

  mrossinek

  committed
  824ec56

• Extend Transformer interface to GroupedProperty

  mrossinek

  committed
  3ffa152

• Move reduce_system_size logic directly into Transformer

  mrossinek

  committed
  f593a63

• Rename matrix_operator() -> integral_operator()

  mrossinek

  committed
  3896739

• Rename Electronic/Vibrational*DriverResult -> Electronic/Vibrational*StructureDriverResult

  mrossinek

  committed
  b702920

• Fix spelling

  mrossinek

  committed
  5376cea

• Left over fixes

  mrossinek

  committed
  865196f

Commits on Jul 29, 2021

• Fix astroid constraint

  mrossinek

  committed
  d4e1c43

• Fix docstring

  mrossinek

  committed
  9df1083

• Remove (so far) unused ElectronicEnergy.fock attr

  mrossinek

  committed
  42493f6

• Fix lint

  mrossinek

  committed
  083f612

Commits on Jul 30, 2021

• Merge branch 'main' into modular_driver_result

  mrossinek

  authored
  38ed9ad