adding third compute expansion

amcisaac commented 2 weeks ago

Compute Expansion Checklist

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

openff-dangerbot commented 2 weeks ago

QCSubmit Validation Report

	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute3.json
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	DataSet
Elements	N ,H ,I ,O ,Cl ,P ,S ,F ,C ,Br
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute3.json/wb97x-d/def2-TZVPP/ddx-water	submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute3.json/wb97x-d/def2-TZVPP
Specification Name	wb97x-d/def2-TZVPP/ddx-water	wb97x-d/def2-TZVPP
Method	wb97x-d	wb97x-d
Basis	def2-TZVPP	def2-TZVPP
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_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

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 | 2024.09.2 |

openff-dangerbot commented 2 weeks ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-08 01:11 UTC

Response from public QCArchive:

None

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 | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 weeks ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-08 02:27 UTC

Response from public QCArchive:

None

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 | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 weeks ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-08 10:06 UTC

Response from public QCArchive:

None

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 | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-08 20:54 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-TZVPP	0	0	1009	0	0	0	0
wb97x-d/def2-TZVPP/ddx-water	0	0	1009	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-08 21:06 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-TZVPP	0	0	1009	0	0	0	0
wb97x-d/def2-TZVPP/ddx-water	0	0	1009	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 | 2024.09.1 |

openff-dangerbot commented 1 week ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-09 12:04 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-TZVPP	625	71	313	0	0	0	0
wb97x-d/def2-TZVPP/ddx-water	755	4	250	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 | 2024.09.1 |

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 week ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type	singlepoint
UTC Datetime	2024-11-10 12:04 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-TZVPP	1009	0	0	0	0	0	0
wb97x-d/def2-TZVPP/ddx-water	1009	0	0	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

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 | 2024.09.1 |

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 week ago

Current status - Archived/Complete

Consider manually moving this.

openforcefield / qca-dataset-submission