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Add molecular_dipole function #5764

Merged
merged 40 commits into from
Jun 7, 2024
Merged

Add molecular_dipole function #5764

merged 40 commits into from
Jun 7, 2024

Commits on May 3, 2024

  1. New branch for qchem features

    @ddhawan11
    ddhawan11 committed May 3, 2024
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Commits on May 9, 2024

  1. Merge branch 'master' into qchem_feature_branch

    @ddhawan11
    ddhawan11 committed May 9, 2024
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Commits on May 17, 2024

  1. Make Molecule the central object for qchem functions (#5571) 

    **Context:**

**Description of the Change:**
Molecule is the central object for molecular_hamiltonian function

**Benefits:**

**Possible Drawbacks:**

**Related GitHub Issues:**

---------

Co-authored-by: soranjh <soran.jahangiri@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
    @ddhawan11 @soranjh
    @obliviateandsurrender @austingmhuang
    4 people committed May 17, 2024
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  2. Merge branch 'master' into qchem_feature_branch

    @ddhawan11
    ddhawan11 committed May 17, 2024
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Commits on May 23, 2024

  1. Merge branch 'master' into qchem_feature_branch

    @soranjh
    soranjh committed May 23, 2024
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Commits on May 24, 2024

  1. Merge branch 'master' into qchem_feature_branch

    @ddhawan11
    ddhawan11 committed May 24, 2024
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  2. Support Angstrom units with Molecule class and molecular_hamiltonian … 

    …function (#5694)

**Context:**
Support Angstrom units along with Bohr

**Description of the Change:**
Molecule class and molecular_hamiltonian function now works with both
Bohr and Angstrom units.

**Benefits:**

**Possible Drawbacks:**

**Related GitHub Issues:**

---------

Co-authored-by: soranjh <soran.jahangiri@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
Co-authored-by: soranjh <40344468+soranjh@users.noreply.github.com>
Co-authored-by: Thomas R. Bromley <49409390+trbromley@users.noreply.github.com>
    @ddhawan11 @soranjh
    @obliviateandsurrender @austingmhuang @trbromley
    6 people committed May 24, 2024
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  3. Merge branch 'master' into qchem_feature_branch

    @ddhawan11
    ddhawan11 committed May 24, 2024
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  4. correct openshell errors in qchem (#5655) 

    **Context:**
Changes openshell warnings.

**Description of the Change:**
Changed openshell warnings to work with new molecular_hamiltonian
function

**Benefits:**
molecular_hamiltonian function works with openshell molecules when
method is pyscf

**Possible Drawbacks:**

**Related GitHub Issues:**

---------

Co-authored-by: soranjh <soran.jahangiri@gmail.com>
Co-authored-by: Thomas R. Bromley <49409390+trbromley@users.noreply.github.com>
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
Co-authored-by: soranjh <40344468+soranjh@users.noreply.github.com>
    @ddhawan11 @soranjh
    @trbromley @austingmhuang
    5 people committed May 24, 2024
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Commits on May 27, 2024

  1. Update mapping support in qchem (#5657) 

    **Context:**
added different mappings to molecular_hamiltonian function

**Description of the Change:**
molecular Hamiltonian can be mapped using different mapping schemes.

**Benefits:**

**Possible Drawbacks:**

**Related GitHub Issues:**

---------

Co-authored-by: soranjh <soran.jahangiri@gmail.com>
    @ddhawan11 @soranjh
    ddhawan11 and soranjh committed May 27, 2024
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Commits on May 29, 2024

  1. Added molecular_dipole function

    @ddhawan11
    ddhawan11 committed May 29, 2024
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Commits on May 30, 2024

  1. Added more tests

    @ddhawan11
    ddhawan11 committed May 30, 2024
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  2. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed May 30, 2024
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  3. Fixed CI

    @ddhawan11
    ddhawan11 committed May 30, 2024
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  4. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed May 30, 2024
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  5. [skip ci] resolved conflicts

    @ddhawan11
    ddhawan11 committed May 30, 2024
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Commits on Jun 3, 2024

  1. Update doc/releases/changelog-dev.md 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  2. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  3. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  4. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  5. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  6. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  7. Merge branch 'master' into molecular_dipole

    @ddhawan11
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  8. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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  9. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 3, 2024
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Commits on Jun 4, 2024

  1. [skip ci] Addressed review comments

    @ddhawan11
    ddhawan11 committed Jun 4, 2024
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  2. [skip ci] Added example

    @ddhawan11
    ddhawan11 committed Jun 4, 2024
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  3. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed Jun 4, 2024
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Commits on Jun 5, 2024

  1. Increased test coverage

    @ddhawan11
    ddhawan11 committed Jun 5, 2024
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  2. Fixed CI

    @ddhawan11
    ddhawan11 committed Jun 5, 2024
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  3. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed Jun 5, 2024
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  4. Addressed reviews

    @ddhawan11
    ddhawan11 committed Jun 5, 2024
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  5. Addressed reviews

    @ddhawan11
    ddhawan11 committed Jun 5, 2024
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Commits on Jun 6, 2024

  1. Update pennylane/qchem/openfermion_obs.py 

    Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
    @ddhawan11 @obliviateandsurrender
    ddhawan11 and obliviateandsurrender committed Jun 6, 2024
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  2. Resolved conflicts

    @ddhawan11
    ddhawan11 committed Jun 6, 2024
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  3. Resolve merge conflicts

    @ddhawan11
    ddhawan11 committed Jun 6, 2024
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  4. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed Jun 6, 2024
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  5. Fixed CI

    @ddhawan11
    ddhawan11 committed Jun 6, 2024
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Commits on Jun 7, 2024

  1. Merge branch 'master' into molecular_dipole

    @ddhawan11
    ddhawan11 committed Jun 7, 2024
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  2. change docstring to include parity

    @ddhawan11
    ddhawan11 committed Jun 7, 2024
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