OpenFF Sulfur Optimization Training Coverage Supplement v1.0

[ntBre]

This is a dataset for increasing coverage on the groups outlined here. As mentioned in the README, these were selected from ChEMBL 34 based on the SMIRKS patterns in sulfur.dat. If this looks good, I have an additional 5 molecules for each label that I will submit as a separate dataset for use in benchmarking with the same input scripts.

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!

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	OptimizationDataset
Elements	C ,S ,F ,O ,H ,Cl ,Br ,P ,N
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-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	0.53.0
openff.toolkit	0.16.4
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

[lilyminium]

Largely LGTM, thanks @ntBre! Just one request to be a bit more explicit how the molecules were chosen.

I think this PR also needs CI to be running (e.g. PR #375 or #377) before it can submit / start the error cycle.

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	OptimizationDataset
Elements	C ,S ,F ,O ,H ,Cl ,Br ,P ,N
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-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	0.53.0
openff.toolkit	0.16.4
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

[openff-dangerbot]

Lifecycle - QCSubmit Submission Report : SUCCESS

Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-14 05:16 UTC

Response from public QCArchive:

None

---

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[lilyminium]

Manually moved to error cycling.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Lifecycle - Error Cycling Report

Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-14 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	504	122	273	0	0	0	0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)

---

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Current status - Error Cycling

Consider manually moving this.

[openff-dangerbot]

Lifecycle - Error Cycling Report

Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-15 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	899	0	0	0	0	0	0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)

---

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

[openff-dangerbot]

Current status - Archived/Complete

Consider manually moving this.

[openff-dangerbot]

Lifecycle - Archived/Complete

Dataset Name	OpenFF Sulfur Optimization Training Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-15 12:03 UTC

Dataset Complete!