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NEB hessian_reset keyword has been deleted #841

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merged 3 commits into from
Jun 7, 2024
Merged

NEB hessian_reset keyword has been deleted #841

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862383b
hessian_reset keyword has been deleted
hjnpark May 10, 2024
937810e
Update procedure data for neb
bennybp Jun 6, 2024
ed9cf7c
Fix neb spec test
bennybp Jun 7, 2024
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Binary file modified qcarchivetesting/qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz
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2 changes: 0 additions & 2 deletions qcarchivetesting/qcarchivetesting/test_full_neb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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(
Expand Down Expand Up @@ -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(
Expand Down
4 changes: 2 additions & 2 deletions qcfractal/qcfractal/components/neb/test_record_socket_specs.py
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Expand Up @@ -352,8 +352,7 @@ 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,
optimize_ts=True,
),
singlepoint_specification=common_sp_spec,
)
Expand All @@ -364,6 +363,7 @@ def test_neb_socket_add_specification_diff_3(storage_socket: SQLAlchemySocket):
images=21,
spring_constant=1.5,
optimize_endpoints=True,
optimize_ts=False,
),
singlepoint_specification=common_sp_spec,
)
Expand Down
5 changes: 0 additions & 5 deletions qcportal/qcportal/neb/record_models.py
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Expand Up @@ -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)
Expand Down
3 changes: 0 additions & 3 deletions qcportal/qcportal/neb/test_dataset_models.py
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Expand Up @@ -39,7 +39,6 @@
average_force=0.025,
optimize_ts=True,
epsilon=1e-5,
hessian_reset=True,
spring_type=0,
),
singlepoint_specification=QCSpecification(
Expand All @@ -60,7 +59,6 @@
average_force=0.025,
optimize_ts=True,
epsilon=1e-5,
hessian_reset=True,
spring_type=1,
),
singlepoint_specification=QCSpecification(
Expand All @@ -81,7 +79,6 @@
average_force=0.025,
optimize_ts=True,
epsilon=1e-5,
hessian_reset=True,
spring_type=0,
),
singlepoint_specification=QCSpecification(
Expand Down