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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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Add i hessians #393

Closed amcisaac closed 1 week ago

amcisaac commented 1 month ago

New Submission Checklist

amcisaac commented 1 month ago

Note that the linked iodine optimization dataset has the title QMDataset Dipeptides but is actually the iodine optimization dataset, when you look at the name/description.

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type DataSet
Elements I ,F ,Br ,C ,Cl ,O ,S ,N ,H
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-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 | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |
openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type DataSet
Elements I ,F ,Br ,C ,Cl ,O ,S ,N ,H
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-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 | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |
amcisaac commented 2 weeks ago

I don't think the QCS update actually changed the molecules in this dataset, but I've regenerated it anyway.

openff-dangerbot commented 2 weeks ago

QCSubmit Validation Report

submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type DataSet
Elements F ,H ,N ,Cl ,C ,O ,Br ,I ,S
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-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 | 0.54.0 | | openff.toolkit | 0.16.6 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.2 |
openff-dangerbot commented 1 week ago

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-12 18:06 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 1 week ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 1 week ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-12 20:58 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
default 21 90 216 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-13 12:06 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
default 104 5 218 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-14 12:05 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
default 109 0 218 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-15 12:05 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
default 109 0 218 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 |
ntBre commented 1 week ago

These workers are paused along with those for #394, #403, #404, and #406 for QCArchive maintenance this weekend. As long as maintenance goes well, I'll spin them back up on Monday morning.

openff-dangerbot commented 1 week ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-16 12:06 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
default 109 0 218 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-17 12:05 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
default 109 0 218 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-18 12:05 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
default 109 0 218 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 Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-19 12:05 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
default 109 0 218 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 6 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-20 12:05 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
default 109 0 218 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 5 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-21 03:21 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
default 115 14 198 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 5 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-21 12:09 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
default 133 23 171 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 4 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-22 01:22 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
default 171 44 112 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 4 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-22 12:11 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
default 200 68 59 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-22 18:11 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
default 228 71 28 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-23 00:39 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
default 253 70 4 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-23 01:08 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
default 255 69 3 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-23 01:49 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
default 255 72 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-23 12:11 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
default 296 31 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 3 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-23 16:34 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
default 304 23 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 2 days ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-24 12:08 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
default 319 8 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 day ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-25 12:10 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
default 321 6 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 23 hours ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-25 18:00 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
default 324 3 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 18 hours ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-25 22:17 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
default 324 3 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 14 hours ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-26 02:49 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
default 324 3 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 4 hours ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-26 12:09 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
default 324 3 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 |