Nagl2 ddx defaultsettings

[amcisaac]

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!

Compute Expansion Checklist

• Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
• QCSubmit validation passed
• Ready to submit!

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark ddx v1.0
Dataset Type	DataSet
Elements	P ,H ,N ,F ,Br ,I ,S ,O ,C ,Cl
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2/wB97X-V/def2-TZVPPD/ddx-water
Specification Name	wB97X-V/def2-TZVPPD/ddx-water
Method	wb97X-V
Basis	def2-TZVPPD
Wavefunction Protocol	none
Implicit Solvent	{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}
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]

QCSubmit Validation Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark ddx v1.0
Dataset Type	DataSet
Elements	Br ,F ,I ,N ,Cl ,C ,P ,H ,S ,O
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2/pbe0/def2-TZVPPD/ddx-water
Specification Name	pbe0/def2-TZVPPD/ddx-water
Method	pbe0
Basis	def2-TZVPPD
Wavefunction Protocol	none
Implicit Solvent	{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}
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]

QCSubmit Validation Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark ddx v1.0
Dataset Type	DataSet
Elements	Br ,F ,I ,N ,Cl ,C ,P ,H ,S ,O
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-16-NAGL2-ESP-Timing-Benchmark-ddx-v1.0/dataset.json.bz2/pbe0/def2-TZVPPD/ddx-water
Specification Name	pbe0/def2-TZVPPD/ddx-water
Method	pbe0
Basis	def2-TZVPPD
Wavefunction Protocol	none
Implicit Solvent	{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}
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