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[WIP] Re-add the Psi4 driver

Open manoelmarques opened this issue 2 years ago • 1 comments

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

manoelmarques avatar Oct 10 '22 22:10 manoelmarques

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 Coverage Status
Change from base Build 3359888060: -0.05%
Covered Lines: 17414
Relevant Lines: 20296

💛 - Coveralls

coveralls avatar Oct 10 '22 23:10 coveralls