hessian_reset keyword has been deleted

hjnpark · May 11, 2024 · 862383b · 862383b
1 parent 7260a5a
commit 862383b
Show file tree

Hide file tree

Showing 9 changed files with 0 additions and 11 deletions.
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
diff --git a/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz b/qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz
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
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
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
diff --git 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
@@ -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
@@ -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
@@ -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(