Add wb97x-D to NAGL2 timing benchmark

[amcisaac]

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/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	DataSet
Elements	P ,O ,H ,Br ,Cl ,N ,S ,F ,C ,I
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD/ddx-water	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD
Specification Name	wb97x-d/def2-TZVPPD/ddx-water	wb97x-d/def2-TZVPPD
Method	wb97x-d	wb97x-d
Basis	def2-TZVPPD	def2-TZVPPD
Wavefunction Protocol	none	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, "dft_bs_radius_alpha": 5.0}	{"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0}
Validated	🔥	🔥
Valid SCF Properties	🔥	🔥
Full Basis Coverage	🔥	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.5
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.1

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	DataSet
Elements	O ,F ,P ,Br ,H ,N ,S ,I ,Cl ,C
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD/ddx-water	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD
Specification Name	wb97x-d/def2-TZVPPD/ddx-water	wb97x-d/def2-TZVPPD
Method	wb97x-d	wb97x-d
Basis	def2-TZVPPD	def2-TZVPPD
Wavefunction Protocol	none	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, "dft_bs_radius_alpha": 5.0}	{"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0}
Validated	🔥	🔥
Valid SCF Properties	🔥	🔥
Full Basis Coverage	🔥	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.5
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.1

[lilyminium]

Sorry for the delay -- I got slightly sidetracked by forgetting which metadata in the Dataset was important to QCArchive. Everything LGTM! And I raised #398 as notes for future reviewers.

[lilyminium]

Checking the code I'm not sure this winds up actually mattering, FYI (since we were discussing it earlier) -- as documented in #398 the only data that can be updated with compute.json is the compute spec, priority, and compute tag.