Code

HDF5-Property framework integration#461

Code

Merged

mrossinek merged 82 commits intoqiskit-community:mainqiskit-community/qiskit-nature:mainfrom mrossinek:hdf5-property-savingmrossinek/qiskit-nature:hdf5-property-savingCopy head branch name to clipboardFeb 10, 2022

+2,172-275

Commits

Commits on Jan 7, 2022

• WIP: HDF5-integration for property framework

  Show description for b38221c
  mrossinek

  committed
  b38221c

• Clean up interface

  mrossinek

  committed
  bcfc852

• refactor: let ElectronicIntegrals derive from PseudoProperty

  mrossinek

  committed
  1ed84bb

• refactor: let Molecule derive from PseudoProperty

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  d350bff

• feat: implement DriverMetadata HDF5 methods

  mrossinek

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  e0caa80

• feat: add toggle to include PseudoProperty objects in GroupedProperty iteration

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  ad96dbb

• feat: implement ParticleNumber HDF5 methods

  mrossinek

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  8da5c5c

• feat: implement AngularMomentum and Magnetization HDF5 methods

  mrossinek

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  f352879

• feat: implement ElectronicBasisTransform HDF5 methods

  mrossinek

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  e3c781e

• fix: lint

  mrossinek

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  2582792

• fix: fix unittests

  mrossinek

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  a53ec4e

• remove comment

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  8f16dae

• fix: spell

  mrossinek

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  01bc99f

• feat: also store Qiskit Nature version

  mrossinek

  committed
  7513faf

• handle potential error cases in Property.import_and_build_from_hdf5

  mrossinek

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  32c0f49

• Fix copyright

  mrossinek

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  c765960

• feat: introduce individual version numbers per Property class

  mrossinek

  committed
  dccbf68

• WIP: HDF5 integration into vibrational properties

  mrossinek

  committed
  1c89a2b

• Fix copyright

  mrossinek

  committed
  bf17bd4

• fix: property tutorial

  mrossinek

  committed
  640f1ca

• Update typehints

  mrossinek

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  0c5baed

• Run black

  mrossinek

  committed
  e492add

• Remove @AbstractMethod from Property.from_hdf5

  Show description for 235bbb7
  mrossinek

  committed
  235bbb7

• Add more missing typehints

  mrossinek

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  aed4b80

• Merge branch 'main' into hdf5-property-saving

  mrossinek

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  23599c9

Commits on Jan 17, 2022

• refactor: introduce HDF5Storable Protocol

  mrossinek

  committed
  dc1078c

Commits on Jan 21, 2022

• refactor: remove PseudoProperty in favor of Interpretable Protocol

  Show description for bf2fc94
  mrossinek

  committed
  bf2fc94

• Fix linters

  mrossinek

  committed
  0bac014

• Fix ASTransformer caught error type

  mrossinek

  committed
  e30ad1c

• Fix copyright

  mrossinek

  committed
  3a99013

• Fix imports

  mrossinek

  committed
  ca8aad3

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  4c05c82

• More guards against Property type

  mrossinek

  committed
  5ebae89

• More import fixes

  mrossinek

  committed
  b7ffaf5

Commits on Jan 24, 2022

• fix: property tutorial

  mrossinek

  committed
  1670ab1

• fix: ElectronicStructureDriverResult.__str__

  mrossinek

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  453f6ef

• refactor: remove Property base class where not needed

  mrossinek

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  d2a59ff

• test: basic hdf5 method unittests

  mrossinek

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  3d90371

• test: *StructureDriverResult from_hdf5 methods

  mrossinek

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  f370e6a

Commits on Jan 25, 2022

• docs: HDF5 documentation

  mrossinek

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  fa81f0b

• refactor: formally deprecate PseudoProperty class

  mrossinek

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  3bab27f

• docs: actual HDF5 save and load examples

  mrossinek

  committed
  00e3f61

• Fix spell

  mrossinek

  committed
  f69ef8a

Commits on Jan 26, 2022

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  c8322fc

• fix: avoid name clash with multiple atoms of same kind

  mrossinek

  committed
  f2bc521

• fix: ElectronicEnergy.from_hdf5 group access

  mrossinek

  committed
  be391ff

• Update unittest HDF5 resource

  mrossinek

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  78f7bc4

Commits on Jan 27, 2022

• fix: ParticleNumber.from_hdf5 occupation dataset access

  mrossinek

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  af6f373

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  e5eda6e

• Fix qiskit-community#519

  Show description for 8c273ff
  mrossinek

  committed
  8c273ff

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  0dd68de

Commits on Jan 31, 2022

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  c75c0df

Commits on Feb 1, 2022

• Update qiskit_nature/properties/property.py

  Show description for 2db827b
  

  mrossinek

  and

  woodsp-ibm

  authored
  2db827b

• Update docs

  mrossinek

  committed
  0ed5228

• Rename save_to_hdf5(..., force -> replace)

  mrossinek

  committed
  2d08d81

• refactor: fix DriverMetadata HDF5 attribute names

  mrossinek

  committed
  2a5097a

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  authored
  05d6da6

Commits on Feb 2, 2022

• refactor: make from_hdf5 a staticmethod

  mrossinek

  committed
  738c8a3

• feat: store Molecule.units in HDF5

  mrossinek

  committed
  7a4161c

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  4e9622a

• fix: update expected HDF5 result

  mrossinek

  committed
  d125694

Commits on Feb 3, 2022

• docs: include backwards compatibility expectations

  mrossinek

  committed
  d18efe9

• feat: add skip_unreadable_data toggle to HDF5 loading methods

  mrossinek

  committed
  e090bf9

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  1f38cc5

• Fix spell

  Show description for be19ba0
  mrossinek

  committed
  be19ba0

• docs: explicitly request error raising

  mrossinek

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  f142692

• docs: use :func: instead of :class:

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  4060069

• docs: ensure *StructureDriverResults are documented

  mrossinek

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  d8d45b4

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  a550ef8

Commits on Feb 4, 2022

• refactor: enforce keyword arguments in hdf5 module

  mrossinek

  committed
  8323dac

• Update driver return types

  Show description for 887e5df
  mrossinek

  committed
  887e5df

• Run black

  mrossinek

  committed
  66564a9

• Add reno

  mrossinek

  committed
  6826293

Commits on Feb 9, 2022

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  c5e08ed

• feat: use Molecule.units during from_hdf5

  mrossinek

  committed
  7e89b84

• test: refactor _hdf5 method tests

  Show description for 88208f8
  mrossinek

  committed
  88208f8

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  4de53bb

Commits on Feb 10, 2022

• fix: README test

  Show description for fcf140a
  mrossinek

  committed
  fcf140a

• refactor: use only public API in PropertyTest

  mrossinek

  committed
  ed23adf

• refactor: update type hints

  mrossinek

  committed
  3f13448

• Merge branch 'main' into hdf5-property-saving

  mrossinek

  committed
  0a426bb

• fix: update TestVibrationalStructureDriverResult to G16 Rev.C01

  mrossinek

  committed
  404c460