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Make Molecule the central object for qchem functions #5571

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merged 45 commits into from May 17, 2024

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ddhawan11
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Context:

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

Benefits:

Possible Drawbacks:

Related GitHub Issues:

@ddhawan11 ddhawan11 changed the title [WIP] Molecule central object [WIP] Make Molecule the central object for qchem functions Apr 24, 2024
@ddhawan11 ddhawan11 requested a review from soranjh April 29, 2024 16:12
@ddhawan11 ddhawan11 marked this pull request as ready for review April 29, 2024 16:12
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@soranjh soranjh left a comment

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Left some comments for now.

doc/releases/changelog-dev.md Outdated Show resolved Hide resolved
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tests/qchem/of_tests/test_molecular_hamiltonian.py Outdated Show resolved Hide resolved
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codecov bot commented May 3, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.68%. Comparing base (a7cd619) to head (8ebf71d).
Report is 15 commits behind head on qchem_feature_branch.

Additional details and impacted files
@@                   Coverage Diff                    @@
##           qchem_feature_branch    #5571      +/-   ##
========================================================
- Coverage                 99.69%   99.68%   -0.02%     
========================================================
  Files                       412      412              
  Lines                     38581    38386     -195     
========================================================
- Hits                      38465    38264     -201     
- Misses                      116      122       +6     

☔ View full report in Codecov by Sentry.
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@ddhawan11 ddhawan11 changed the base branch from master to qchem_feature_branch May 3, 2024 13:06
@ddhawan11 ddhawan11 deleted the branch qchem_feature_branch May 3, 2024 13:07
@ddhawan11 ddhawan11 closed this May 3, 2024
@ddhawan11 ddhawan11 reopened this May 3, 2024
@ddhawan11 ddhawan11 requested a review from soranjh May 6, 2024 12:55
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@austingmhuang austingmhuang left a comment

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Great work @ddhawan11 . LGTM

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@obliviateandsurrender obliviateandsurrender left a comment

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Remember to add a changelog unless you'll be adding a combined one in the feature branch.

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@ddhawan11 ddhawan11 merged commit 456cd57 into qchem_feature_branch May 17, 2024
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@ddhawan11 ddhawan11 deleted the molecule_central_object branch May 17, 2024 14:50
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5 participants