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Merge qchem and hf modules #2385

Merged
merged 21 commits into from
Mar 31, 2022
Merged

Merge qchem and hf modules #2385

merged 21 commits into from
Mar 31, 2022

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soranjh
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@soranjh soranjh commented Mar 25, 2022

Context:
This PR merges the qml.qchem.hf and qml.qchem modules.

Description of the Change:
All the modules inside qml.qchem.hf are now brought inside qml.qchem and the original qchem modules obs.py and structure.py are merged into a new module openfermion_obs.py.

Benefits:
The changes are necessary for creating a unifies qml.qchem subpackage.

Possible Drawbacks:
NA

Related GitHub Issues:
NA

@soranjh soranjh added WIP 🚧 Work-in-progress qchem ⚛️ Related to the QChem package labels Mar 25, 2022
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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 Mar 25, 2022

Codecov Report

Merging #2385 (5502bb3) into master (5674dbc) will decrease coverage by 0.00%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master    #2385      +/-   ##
==========================================
- Coverage   99.42%   99.42%   -0.01%     
==========================================
  Files         245      243       -2     
  Lines       18884    18864      -20     
==========================================
- Hits        18776    18756      -20     
  Misses        108      108              
Impacted Files Coverage Δ
qchem/pennylane_qchem/qchem/basis_data.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/basis_set.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/hartree_fock.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/integrals.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/matrices.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/molecule.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/observable_hf.py 100.00% <ø> (ø)
qchem/pennylane_qchem/qchem/__init__.py 100.00% <100.00%> (ø)
qchem/pennylane_qchem/qchem/dipole.py 100.00% <100.00%> (ø)
qchem/pennylane_qchem/qchem/hamiltonian.py 100.00% <100.00%> (ø)
... and 3 more

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Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 5674dbc...5502bb3. Read the comment docs.

@soranjh soranjh changed the title [WIP] merge qchem and hf modules Merge qchem and hf modules Mar 29, 2022
@soranjh soranjh removed the WIP 🚧 Work-in-progress label Mar 29, 2022
@soranjh soranjh marked this pull request as ready for review March 29, 2022 14:17
qchem/pennylane_qchem/qchem/openfermion_obs.py Outdated Show resolved Hide resolved
qchem/pennylane_qchem/qchem/openfermion_obs.py Outdated Show resolved Hide resolved
qchem/pennylane_qchem/qchem/openfermion_obs.py Outdated Show resolved Hide resolved
Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com>
@antalszava antalszava merged commit 9fe4638 into master Mar 31, 2022
@antalszava antalszava deleted the qchem_hf_merge branch March 31, 2022 20:09
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4 participants