diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz index 4969453bb..b9a611f87 100644 Binary files a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz and b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz differ diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz index 2d515cf47..09aae21e7 100644 Binary files a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz and b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz differ diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe0_opt1.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe0_opt1.json.xz index b9b9d4f61..9d2920410 100644 Binary files a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe0_opt1.json.xz and b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe0_opt1.json.xz differ diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt2.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt2.json.xz index 1c016a3d5..4e340cedf 100644 Binary files a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt2.json.xz and b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt2.json.xz differ diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt_diff.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt_diff.json.xz index 00fa07f62..5766d2e75 100644 Binary files a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt_diff.json.xz and b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt_diff.json.xz differ diff --git a/qcarchivetesting/qcarchivetesting/test_full_neb.py b/qcarchivetesting/qcarchivetesting/test_full_neb.py index f06897f34..d0dd89de3 100644 --- a/qcarchivetesting/qcarchivetesting/test_full_neb.py +++ b/qcarchivetesting/qcarchivetesting/test_full_neb.py @@ -31,7 +31,6 @@ def test_neb_full_1(fulltest_client: PortalClient): optimize_endpoints=False, align=True, epsilon=1e-6, - hessian_reset=True, ) sp_spec = QCSpecification( @@ -107,7 +106,6 @@ def test_neb_full_2(fulltest_client: PortalClient): optimize_endpoints=True, align=False, epsilon=1e-6, - hessian_reset=True, ) sp_spec = QCSpecification( diff --git a/qcfractal/qcfractal/components/neb/test_record_socket_specs.py b/qcfractal/qcfractal/components/neb/test_record_socket_specs.py index 2792a81ae..2a56ae7c8 100644 --- a/qcfractal/qcfractal/components/neb/test_record_socket_specs.py +++ b/qcfractal/qcfractal/components/neb/test_record_socket_specs.py @@ -352,7 +352,6 @@ def test_neb_socket_add_specification_diff_3(storage_socket: SQLAlchemySocket): images=21, spring_constant=1.5, optimize_endpoints=True, - hessian_reset=False, spring_type=0, ), singlepoint_specification=common_sp_spec, diff --git a/qcportal/qcportal/neb/record_models.py b/qcportal/qcportal/neb/record_models.py index e9a2ba1f8..cca4ad248 100644 --- a/qcportal/qcportal/neb/record_models.py +++ b/qcportal/qcportal/neb/record_models.py @@ -68,11 +68,6 @@ class Config: epsilon: float = Field(1e-5, description="Small eigenvalue threshold for resetting Hessian.") - hessian_reset: bool = Field( - True, - description="Reset Hessian when eigenvalues are below the epsilon.", - ) - @root_validator def normalize(cls, values): return recursive_normalizer(values) diff --git a/qcportal/qcportal/neb/test_dataset_models.py b/qcportal/qcportal/neb/test_dataset_models.py index 2c551e1bd..71e357437 100644 --- a/qcportal/qcportal/neb/test_dataset_models.py +++ b/qcportal/qcportal/neb/test_dataset_models.py @@ -39,7 +39,6 @@ average_force=0.025, optimize_ts=True, epsilon=1e-5, - hessian_reset=True, spring_type=0, ), singlepoint_specification=QCSpecification( @@ -60,7 +59,6 @@ average_force=0.025, optimize_ts=True, epsilon=1e-5, - hessian_reset=True, spring_type=1, ), singlepoint_specification=QCSpecification( @@ -81,7 +79,6 @@ average_force=0.025, optimize_ts=True, epsilon=1e-5, - hessian_reset=True, spring_type=0, ), singlepoint_specification=QCSpecification(