qiskit-nature
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[WIP] Re-add the Psi4 driver
Summary
Closes #803
Using a version of qmolecule to exchange data between psi4 and nature for now but this can be modified once all the flelds are mapped between nature and psi4.
Fields missing right now:
data.mo_occ = None
data.mo_occ_b = None
data.masses = None
data.method = None
data.basis = None
data.routine = None
data.nbasis = None
Details and comments
Pull Request Test Coverage Report for Build 3361772741
- 153 of 184 (83.15%) changed or added relevant lines in 7 files are covered.
- No unchanged relevant lines lost coverage.
- Overall coverage decreased (-0.05%) to 85.8%
Changes Missing Coverage | Covered Lines | Changed/Added Lines | % |
---|---|---|---|
qiskit_nature/second_q/drivers/electronic_structure_driver.py | 47 | 59 | 79.66% |
qiskit_nature/second_q/drivers/psi4d/psi4driver.py | 99 | 118 | 83.9% |
<!-- | Total: | 153 | 184 |
Totals | |
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Change from base Build 3359888060: | -0.05% |
Covered Lines: | 17414 |
Relevant Lines: | 20296 |