Release sage 2.1.0

[jaclark5]

Contains both opt and torsion drives for Sage 2.1.0

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/2024-12-19-OpenFF-Sage-2.1.0-Optimization-Training-Dataset-v1.0/dataset.json.bz2	submissions/2024-12-19-OpenFF-Sage-2.1.0-TorsionDrive-Training-Dataset-v1.0/dataset.json.bz2
Dataset Name	OpenFF Sage 2.1.0 Optimization Training Dataset v1.0	OpenFF Sage 2.1.0 TorsionDrive Training Dataset v1.0
Dataset Type	OptimizationDataset	TorsionDriveDataset
Elements	I ,N ,O ,Cl ,S ,C ,F ,H ,P ,Br	P ,Cl ,F ,H ,S ,O ,N ,Br ,C
Valid Cmiles	🔥	🔥
Connected Dihedrals	🔥	🔥
No Linear Torsions	🔥	🔥
No Molecular Complexes	🔥	🔥
Valid Constraints	🔥	🔥
Complete Metatdata	🔥	🔥

QC Specification Report

	submissions/2024-12-19-OpenFF-Sage-2.1.0-Optimization-Training-Dataset-v1.0/dataset.json.bz2/default	submissions/2024-12-19-OpenFF-Sage-2.1.0-TorsionDrive-Training-Dataset-v1.0/dataset.json.bz2/default
Specification Name	default	default
Method	B3LYP-D3BJ	B3LYP-D3BJ
Basis	DZVP	DZVP
Wavefunction Protocol	none	none
Implicit Solvent
Keywords	{}	{}
Validated	🔥	🔥
Valid SCF Properties	🔥	🔥
Full Basis Coverage	🔥	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.3