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Add torsion drive supplement #354

Merged
merged 2 commits into from
Apr 18, 2024
Merged

Add torsion drive supplement #354

merged 2 commits into from
Apr 18, 2024

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ntBre
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@ntBre ntBre commented Apr 17, 2024 •
edited

New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

@ntBre ntBre requested a review from lilyminium April 17, 2024 15:27
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QCSubmit Validation Report

submissions/2024-04-17-OpenFF-Torsion-Drive-Supplement-v1.0/dataset.json.bz2
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type TorsionDriveDataset
Elements C ,H ,P ,O ,N ,S
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-04-17-OpenFF-Torsion-Drive-Supplement-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.3
openff.toolkit 0.16.0
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2024.03.1

1 similar comment
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QCSubmit Validation Report

submissions/2024-04-17-OpenFF-Torsion-Drive-Supplement-v1.0/dataset.json.bz2
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type TorsionDriveDataset
Elements C ,H ,P ,O ,N ,S
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-04-17-OpenFF-Torsion-Drive-Supplement-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.3
openff.toolkit 0.16.0
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2024.03.1

lilyminium
lilyminium approved these changes Apr 18, 2024
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LGTM!

@lilyminium lilyminium merged commit 0330ee8 into master Apr 18, 2024
2 checks passed
@lilyminium lilyminium deleted the more-torsion-data branch April 18, 2024 00:14
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Lifecycle - Backlog

Merged dataset moved from "Backlog" to "Queued for Submission".

@openff-dangerbot openff-dangerbot moved this from Backlog to Queued for Submission in Dataset Tracking Apr 18, 2024
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Lifecycle - Backlog

Merged dataset moved from "Backlog" to "Queued for Submission".

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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-18 02:13 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.3
openff.toolkit 0.15.2
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2024.03.1

@openff-dangerbot openff-dangerbot moved this from Queued for Submission to Error Cycling in Dataset Tracking Apr 18, 2024
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-18 12:04 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 0 17 0 1 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 168 45 0 1 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{127349342}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-18 22:40 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 6 11 0 1 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 759 19 0 2 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-19 12:04 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 15 1 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 874 1 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-20 12:04 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 0 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 0 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-21 12:05 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 0 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 0 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-22 12:05 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 0 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 0 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

@j-wags j-wags moved this from Error Cycling to Requires Scientific Review in Dataset Tracking Apr 22, 2024
@j-wags j-wags moved this from Requires Scientific Review to Error Cycling in Dataset Tracking Apr 22, 2024
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-22 21:00 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 0 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 0 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-23 12:04 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 0 0 2 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 0 0 3 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010, 127494011}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{128112098}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Torsion Drive Supplement v1.0
Dataset Type torsiondrive
UTC Datetime 2024-04-23 15:25 UTC

All errored tasks and services will be restarted.
Errored states prior to restart reported below.

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16 2 0 0 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 875 2 0 1 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 3-1-2 179.72



ids :
{127494010}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.50.1
openff.toolkit 0.14.5
basis_set_exchange v0.9.1
qcelemental 0.27.1
rdkit 2023.09.2

@j-wags j-wags moved this from Error Cycling to End of Life in Dataset Tracking Apr 23, 2024
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