OpenFF Sulfur Optimization Training Coverage Supplement v1.0

ntBre commented 2 months ago

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

[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 2 months ago

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	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

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	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

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 commented 2 months ago

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	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

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	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

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 commented 2 months ago

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 commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

lilyminium commented 2 months ago

Manually moved to error cycling.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

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 commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

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 commented 2 months ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 2 months ago

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!

openforcefield / qca-dataset-submission