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@amcisaac amcisaac commented Oct 8, 2024

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!

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amcisaac commented Oct 8, 2024

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.

@amcisaac amcisaac requested review from lilyminium and ntBre October 8, 2024 20:38
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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 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

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 🔥
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

@amcisaac amcisaac marked this pull request as draft October 8, 2024 21:59
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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 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

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 🔥
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

@amcisaac amcisaac marked this pull request as ready for review November 12, 2024 01:28
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I don't think the QCS update actually changed the molecules in this dataset, but I've regenerated it anyway.

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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 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

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 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
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

@amcisaac amcisaac requested review from lilyminium and ntBre November 12, 2024 01:40
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LGTM! I'm glad to see create_basic_dataset is working and that you double-checked the hashes. 👍

@amcisaac amcisaac merged commit 2ea5dcf into master Nov 12, 2024
3 checks passed
@amcisaac amcisaac deleted the add-i-hessians branch November 12, 2024 18:04
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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

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Current status - Error Cycling

Consider manually moving this.

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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

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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

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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

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ntBre commented Nov 15, 2024

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.

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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Lifecycle - Error Cycling Report

Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-27 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 327 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

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Current status - Archived/Complete

Consider manually moving this.

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Lifecycle - Archived/Complete

Dataset Name OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type singlepoint
UTC Datetime 2024-11-27 12:05 UTC

Dataset Complete!

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