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Update driver_findif.py (psi4#3250)
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* Update driver_findif.py

* Mark tests as long to save CI
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JonathonMisiewicz authored Dec 12, 2024
1 parent d94a68a commit a25e716
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2 changes: 1 addition & 1 deletion psi4/driver/driver_findif.py
Original file line number Diff line number Diff line change
Expand Up @@ -491,7 +491,7 @@ def _geom_generator(mol: Union["qcdb.Molecule", core.Molecule], freq_irrep_only:
"gradients to determine vibrational frequencies and \n"
" normal modes. Resulting frequencies are only valid at stationary points",
"2_0":
"gradients to determine vibrational frequencies and \n"
"energies to determine vibrational frequencies and \n"
" normal modes. Resulting frequencies are only valid at stationary points"
}

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8 changes: 4 additions & 4 deletions tests/pytests/test_tdscf_excitations.py
Original file line number Diff line number Diff line change
Expand Up @@ -160,10 +160,10 @@ def _rotatory_strength(e: float, etm: np.ndarray, mtm: np.ndarray, gauge: str =
pytest.param( "H2O2", 'RHF-1', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_singlet, TDA]),
pytest.param( "H2O2", 'RHF-3', 'HCTH93', 'RPA', 'cc-pvdz', marks=[gga, RHF_triplet, RPA]),
pytest.param( "H2O2", 'RHF-3', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_triplet, TDA]),
pytest.param( "METHYLOXIRANE", 'RHF-1', 'HCTH93', 'RPA', 'cc-pvdz', marks=[gga, RHF_singlet, RPA]),
pytest.param( "METHYLOXIRANE", 'RHF-1', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_singlet, TDA]),
pytest.param( "METHYLOXIRANE", 'RHF-3', 'HCTH93', 'RPA', 'cc-pvdz', marks=[gga, RHF_triplet, RPA]),
pytest.param( "METHYLOXIRANE", 'RHF-3', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_triplet, TDA]),
pytest.param( "METHYLOXIRANE", 'RHF-1', 'HCTH93', 'RPA', 'cc-pvdz', marks=[gga, RHF_singlet, RPA, pytest.mark.medlong]),
pytest.param( "METHYLOXIRANE", 'RHF-1', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_singlet, TDA, pytest.mark.medlong]),
pytest.param( "METHYLOXIRANE", 'RHF-3', 'HCTH93', 'RPA', 'cc-pvdz', marks=[gga, RHF_triplet, RPA, pytest.mark.medlong]),
pytest.param( "METHYLOXIRANE", 'RHF-3', 'HCTH93', 'TDA', 'cc-pvdz', marks=[gga, RHF_triplet, TDA, pytest.mark.medlong]),
pytest.param( "CH2", 'UHF', 'PBE0', 'RPA', 'cc-pvdz', marks=[hyb_gga, UHF, RPA]),
pytest.param( "CH2", 'UHF', 'PBE0', 'TDA', 'cc-pvdz', marks=[hyb_gga, UHF, TDA]),
pytest.param( "H2O", 'RHF-1', 'PBE0', 'RPA', 'cc-pvdz', marks=[hyb_gga, RHF_singlet, RPA]),
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