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Introduction of Property objects #220

Merged
merged 81 commits into from Jun 25, 2021
Merged

Introduction of Property objects #220

merged 81 commits into from Jun 25, 2021

Commits on May 31, 2021

  1. [WIP] ElectronicEnergy Property object

    @mrossinek
    mrossinek committed May 31, 2021
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Commits on Jun 1, 2021

  1. Generalize to n-body integrals

    @mrossinek
    mrossinek committed Jun 1, 2021
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  2. Extract fermionic op builder for electronic energy

    @mrossinek
    mrossinek committed Jun 1, 2021
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  3. [WIP] ParticleNumber Property

    @mrossinek
    mrossinek committed Jun 1, 2021
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  4. Fix lint

    @mrossinek
    mrossinek committed Jun 1, 2021
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  5. Add remaining aux_op-based properties

    @mrossinek
    mrossinek committed Jun 1, 2021
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  6. Make tests slow again (as they used to be)

    @mrossinek
    mrossinek committed Jun 1, 2021
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  7. Fix some matrix dimensions 

    We really need to properly handle different bases...
    @mrossinek
    mrossinek committed Jun 1, 2021
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  8. WIP: prepare proper Basis handling

    @mrossinek
    mrossinek committed Jun 1, 2021
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  9. Add simple BasisTransform

    @mrossinek
    mrossinek committed Jun 1, 2021
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Commits on Jun 2, 2021

  1. Remove register_length from Property base class

    @mrossinek
    mrossinek committed Jun 2, 2021
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  2. Do not use future annotations to support Python 3.6

    @mrossinek
    mrossinek committed Jun 2, 2021
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  3. Fix lint

    @mrossinek
    mrossinek committed Jun 2, 2021
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  4. Fix _2BodyElectronicIntegrals.to_spin

    @mrossinek
    mrossinek committed Jun 2, 2021
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  5. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 2, 2021
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  6. Fix mypy in CI

    @mrossinek
    mrossinek committed Jun 2, 2021
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Commits on Jun 3, 2021

  1. Very, VERY (!!!) early PoC vibrational integrals

    @mrossinek
    mrossinek committed Jun 3, 2021
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  2. WIP: some improvements

    @mrossinek
    mrossinek committed Jun 3, 2021
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  3. Add OccupiedModals property

    @mrossinek
    mrossinek committed Jun 3, 2021
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  4. Some cleanup

    @mrossinek
    mrossinek committed Jun 3, 2021
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  5. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 3, 2021
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  6. Fix spell

    @mrossinek
    mrossinek committed Jun 3, 2021
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  7. Fix lint

    @mrossinek
    mrossinek committed Jun 3, 2021
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  8. Allow empty operator initialization

    @mrossinek
    mrossinek committed Jun 3, 2021
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  9. Revert "Allow empty operator initialization" 

    This reverts commit 3692340.
    @mrossinek
    mrossinek committed Jun 3, 2021
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  10. Fix empty op case in VibrationalOp

    @mrossinek
    mrossinek committed Jun 3, 2021
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  11. Simplify some properties

    @mrossinek
    mrossinek committed Jun 3, 2021
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  12. Some naming updates

    @mrossinek
    mrossinek committed Jun 3, 2021
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Commits on Jun 4, 2021

  1. Fix DipoleMoment

    @mrossinek
    mrossinek committed Jun 4, 2021
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  2. Restructure properties submodule

    @mrossinek
    mrossinek committed Jun 4, 2021
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  3. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 4, 2021
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  4. Fix style

    @mrossinek
    mrossinek committed Jun 4, 2021
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  5. Fix mypy

    @mrossinek
    mrossinek committed Jun 4, 2021
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  6. Fix spell

    @mrossinek
    mrossinek committed Jun 4, 2021
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  7. Prepare property unittests

    @mrossinek
    mrossinek committed Jun 4, 2021
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  8. Prepare properties documentation

    @mrossinek
    mrossinek committed Jun 4, 2021
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  9. Address TODOs in properties.electronic

    @mrossinek
    mrossinek committed Jun 4, 2021
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  10. Fix spell

    @mrossinek
    mrossinek committed Jun 4, 2021
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  11. Address TODOs in properties.vibrational

    @mrossinek
    mrossinek committed Jun 4, 2021
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  12. Add TODOs in structure problem classes

    @mrossinek
    mrossinek committed Jun 4, 2021
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  13. Add unittests for ElectronicIntegrals

    @mrossinek
    mrossinek committed Jun 4, 2021
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  14. Add unittests for HarmonicBasis

    @mrossinek
    mrossinek committed Jun 4, 2021
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  15. Remove unused test directories 

    - electronic bases are merely static files which cannot really be tested
- vibrational integrals can basically only be tested as part of the vibrational basis tests
    @mrossinek
    mrossinek committed Jun 4, 2021
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  16. Add HarmonicBasis operator construction tests

    @mrossinek
    mrossinek committed Jun 4, 2021
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  17. Fix lint

    @mrossinek
    mrossinek committed Jun 4, 2021
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  18. Remove unused builder utilities 

    Unfortunately, the UVCC and CHC unittests still rely on one of the removed, private methods.
For now, I moved them to the unittest suite but we will properly migrate those tests in the future.
    @mrossinek
    mrossinek committed Jun 4, 2021
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  19. Fix auto-generated docs stubs

    @mrossinek
    mrossinek committed Jun 4, 2021
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  20. Add some TODO marks for the future

    @mrossinek
    mrossinek committed Jun 4, 2021
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  21. Fix spell

    @mrossinek
    mrossinek committed Jun 4, 2021
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Commits on Jun 16, 2021

  1. De-duplicate code

    @mrossinek
    mrossinek committed Jun 16, 2021
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  2. Use names for special ints/floats

    @mrossinek
    mrossinek committed Jun 16, 2021
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  3. Extract input type validation

    @mrossinek
    mrossinek committed Jun 16, 2021
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  4. Make naming consistent

    @mrossinek
    mrossinek committed Jun 16, 2021
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  5. Remove unused imports

    @mrossinek
    mrossinek committed Jun 16, 2021
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  6. Extract raw testing resources

    @mrossinek
    mrossinek committed Jun 16, 2021
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  7. Fix docstring titles

    @mrossinek
    mrossinek committed Jun 16, 2021
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  8. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 16, 2021
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Commits on Jun 18, 2021

  1. Fix Property valid type assertion

    @mrossinek
    mrossinek committed Jun 18, 2021
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  2. Add Property base class tests

    @mrossinek
    mrossinek committed Jun 18, 2021
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  3. Add vibrational property tests

    @mrossinek
    mrossinek committed Jun 18, 2021
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  4. Add electronic property tests

    @mrossinek
    mrossinek committed Jun 18, 2021
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  5. Fix linters

    @mrossinek
    mrossinek committed Jun 18, 2021
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  6. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 18, 2021
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Commits on Jun 21, 2021

  1. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 21, 2021
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  2. Update docstring

    @mrossinek
    mrossinek committed Jun 21, 2021
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  3. Remove interpret method stub from subclasses for now

    @mrossinek
    mrossinek committed Jun 21, 2021
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  4. Make ElectronicBasisTransform variables public

    @mrossinek
    mrossinek committed Jun 21, 2021
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  5. Extract common base class for ElectronicEnergy and DipoleMoment

    @mrossinek
    mrossinek committed Jun 21, 2021
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  6. Replace raw assert statements

    @mrossinek
    mrossinek committed Jun 21, 2021
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  7. Expose ERI_TRUNCATION_LEVEL overwrite option

    @mrossinek
    mrossinek committed Jun 21, 2021
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  8. Fix linters

    @mrossinek
    mrossinek committed Jun 21, 2021
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  9. Fix mypy

    @mrossinek
    mrossinek committed Jun 21, 2021
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  10. Remove unused import

    @mrossinek
    mrossinek committed Jun 21, 2021
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Commits on Jun 23, 2021

  1. Merge branch 'main' into containerized_qmolecule

    @mrossinek
    mrossinek committed Jun 23, 2021
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  2. Relocate qiskit_nature.properties to qiskit_nature.properties.second_… 

    …quantization
    @mrossinek
    mrossinek committed Jun 23, 2021
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  3. Fix mypy in CI

    @mrossinek
    mrossinek committed Jun 23, 2021
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Commits on Jun 25, 2021

  1. Add missing docs

    @mrossinek
    mrossinek committed Jun 25, 2021
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  2. Extract validation methods

    @mrossinek
    mrossinek committed Jun 25, 2021
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  3. Extract integral threshold

    @mrossinek
    mrossinek committed Jun 25, 2021
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  4. Simplify OccupiedModals 

    Co-authored-by: Dariusz Lasecki <dal@zurich.ibm.com>
    @mrossinek
    mrossinek and Dariusz Lasecki committed Jun 25, 2021
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  5. Replace bare assert statements

    @mrossinek
    mrossinek committed Jun 25, 2021
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