fix GaussianForcesDriver.from_molecule improvements #400 #877
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cometta
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stefan-woerner,
manoelmarques,
woodsp-ibm and
mrossinek
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mrossinek
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Oct 17, 2022
qiskit_nature/drivers/second_quantization/gaussiand/gaussian_forces_driver.py
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qiskit_nature/second_q/drivers/gaussiand/gaussian_forces_driver.py
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releasenotes/notes/fix-gaussian-forces-driver-from-molecule-xcf-6702ec346d1d94da.yaml
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test/drivers/second_quantization/gaussiand/test_driver_gaussian_forces.py
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Pull Request Test Coverage Report for Build 3290834654
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fixed unit-test |
mrossinek
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Oct 19, 2022
Anthony-Gandon
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May 25, 2023
(qiskit-community#877) * fix GaussianForcesDriver.from_molecule improvements qiskit-community#400 * remove spaces * added release note * update unittest * black reformat codes * revert this legacy file changes * reorder arguments * updated based on comments * removed unused "type: ignore" * remove white spaces * fix ci/cd error * fix lint * fix lint * test: make GaussianForcesDriver XCF test functional * Plug expected gaussian results in unit test Co-authored-by: Max Rossmannek <oss@zurich.ibm.com> Co-authored-by: Manoel Marques <manoel.marques@ibm.com> Co-authored-by: mergify[bot] <37929162+mergify[bot]@users.noreply.github.com>
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Summary
fix for fix for #400
added xcf argument to GaussianForcesDriver.from_molecule
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