Torsion Multiplicity Optimization Benchmarking Dataset

ntBre commented 5 months ago

New Submission Checklist

[x] Created a new folder in the submissions directory containing the dataset
[x] Added README.md describing the dataset see here for examples
[x] All files used to produce the dataset are included with a description
[x] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
[x] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
[x] 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.
[x] QCSubmit validation passed
[x] Made a new dataset entry in the mapping table in repository README.md
[ ] Ready to submit!

openff-dangerbot commented 5 months ago

QCSubmit Validation Report

	submissions/2024-06-24-OpenFF-Torsion-Multiplicity-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	OptimizationDataset
Elements	Cl ,H ,I ,S ,O ,N ,Br ,C ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-06-24-OpenFF-Torsion-Multiplicity-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.51.0 | | openff.toolkit | 0.16.1 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.3 |

openff-dangerbot commented 5 months ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-06-26 13:04 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 commented 5 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-06-27 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	146	6	299	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 commented 5 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-06-28 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	155	9	287	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 commented 5 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-06-29 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	165	9	277	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-06-30 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	173	3	275	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-01 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	209	9	232	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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157639} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-02 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	441	7	0	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157777, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-03 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	446	1	0	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 4 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157775, 137157777, 137157776, 137157639} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-04 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	447	0	2	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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-05 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	447	3	1	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-06 12:03 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	448	0	0	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157777, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-07 12:03 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	448	0	0	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157777, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-08 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	448	0	0	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157777, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-09 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	448	0	0	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157777, 137157775} ------------------------------------- ```

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 commented 4 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-07-10 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	448	0	1	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 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) 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 : {137157776, 137157775} ------------------------------------- ```

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 |

openforcefield / qca-dataset-submission