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Bypassses psi4 option checking for new keywords
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katrosestan authored and AlexHeide committed Aug 19, 2024
1 parent 3352365 commit fdb6932
Showing 1 changed file with 7 additions and 6 deletions.
13 changes: 7 additions & 6 deletions optking/tests/test_frozen_internals.py
Original file line number Diff line number Diff line change
Expand Up @@ -64,11 +64,11 @@ def test_butane_frozen(check_iter):
psi4_options = {
"basis": "6-31G",
"g_convergence": "gau_tight",
"freeze_all_dihedrals": True,
}
psi4.set_options(psi4_options)

result = optking.optimize_psi4("scf")
tmp = {"freeze_all_dihedrals": True,}
result = optking.optimize_psi4("scf", **tmp)
E1 = result["energies"][-1] # TEST

psi4.core.clean_options()
Expand Down Expand Up @@ -119,19 +119,20 @@ def test_butane_skip_frozen(check_iter):
psi4_options = {
"basis": "6-31G",
"g_convergence": "gau_tight",
}
tmp = {
"freeze_all_dihedrals": True,
"unfreeze_dihedrals": """
8 2 4 12
8 2 4 13
8 2 4 14
3 1 2 8
5 1 2 8
6 1 2 8
"""
}
6 1 2 8"""}

psi4.set_options(psi4_options)

result = optking.optimize_psi4("scf")
result = optking.optimize_psi4("scf", **tmp)
E1 = result["energies"][-1] # TEST

psi4.core.clean_options()
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