From fdb6932d0f7898c14df421dadf8daeba7b270a75 Mon Sep 17 00:00:00 2001 From: Katherine Stanley Date: Fri, 16 Aug 2024 17:24:11 -0400 Subject: [PATCH] Bypassses psi4 option checking for new keywords --- optking/tests/test_frozen_internals.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/optking/tests/test_frozen_internals.py b/optking/tests/test_frozen_internals.py index 69c43b7..3f8925c 100644 --- a/optking/tests/test_frozen_internals.py +++ b/optking/tests/test_frozen_internals.py @@ -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() @@ -119,6 +119,8 @@ 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 @@ -126,12 +128,11 @@ def test_butane_skip_frozen(check_iter): 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()