New branch for qchem features #5638
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #5638 +/- ##
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- Coverage 99.68% 99.67% -0.01%
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Files 416 416
Lines 39049 38843 -206
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- Hits 38925 38717 -208
- Misses 124 126 +2 ☔ View full report in Codecov by Sentry. |
soranjh
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**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>
…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>
**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>
**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>
**Context:** The PR updates the qchem docs after making Molecule the central object in qchem. **Description of the Change:** **Benefits:** **Possible Drawbacks:** **Related GitHub Issues:**
austingmhuang
approved these changes
May 29, 2024
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Context:
A new branch for quantum chemistry features
Description of the Change:
Benefits:
Helps add small changes to this branch before merging to master
Possible Drawbacks:
Related GitHub Issues: