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Add grouping to molecular hamiltonian #2997

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merged 7 commits into from Aug 30, 2022
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soranjh
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@soranjh soranjh commented Aug 26, 2022

Context:
The qml.qchem.molecular_hamiltonian function is modified to support observable grouping.

Description of the Change:
The grouping_type and grouping_method arguments are added to molecular_hamiltonian Args.

Benefits:

Possible Drawbacks:

Related GitHub Issues:
#2996

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Hello. You may have forgotten to update the changelog!
Please edit doc/releases/changelog-dev.md with:

  • A one-to-two sentence description of the change. You may include a small working example for new features.
  • A link back to this PR.
  • Your name (or GitHub username) in the contributors section.

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codecov bot commented Aug 26, 2022

Codecov Report

Merging #2997 (9d1855e) into master (f3748c1) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master    #2997   +/-   ##
=======================================
  Coverage   99.65%   99.65%           
=======================================
  Files         269      269           
  Lines       22494    22495    +1     
=======================================
+ Hits        22417    22418    +1     
  Misses         77       77           
Impacted Files Coverage Δ
pennylane/qchem/openfermion_obs.py 100.00% <100.00%> (ø)

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@soranjh soranjh marked this pull request as ready for review August 26, 2022 14:17
@soranjh soranjh changed the title [WIP] add grouping to molecular hamiltonian Add grouping to molecular hamiltonian Aug 26, 2022
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@Qottmann Qottmann left a comment

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awesome 💯 that was fast! thanks!

@soranjh soranjh merged commit 345452a into master Aug 30, 2022
@soranjh soranjh deleted the molecular_hamiltonian_grouping branch August 30, 2022 15:26
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3 participants