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Update protomer hessian dataset to use new create_basic_dataset #404

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Merged
merged 6 commits into from
Nov 12, 2024
Merged

Update protomer hessian dataset to use new create_basic_dataset #404

merged 6 commits into from
Nov 12, 2024

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@amcisaac
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@amcisaac amcisaac commented Nov 12, 2024 •
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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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openff-dangerbot commented Nov 12, 2024

QCSubmit Validation Report

submissions/2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1/dataset.json.bz2
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type DataSet
Elements C ,N ,O ,F ,Cl ,H ,P ,S ,Br
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1/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 18:55
ntBre
ntBre approved these changes Nov 12, 2024
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LGTM, and I appreciate the whitespace cleanup in the README!

README.md Outdated
|`OpenFF Gen2 Hessian Dataset Protomers v1.0` | [2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-12-21-OpenFF-Gen2-Optimization-Set-Protomers) | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
| `MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0` | [2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0) | Set of diverse iodine containing molecules with a number of calculated electrostatic properties. | Br, Cl, S, B, O, Si, C, N, I, P, H, F| |
| `OpenFF Iodine Chemistry Hessian Dataset v1.0` | [2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0) | Hessian single points for the final molecules in the `OpenFF Iodine Chemistry Optimization Dataset v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2022-07-27-OpenFF-iodine-optimization-set) | I, F, Br, C, Cl, O, S, N, H ||
|`OpenFF Gen2 Hessian Dataset Protomers v1.1` | [2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-12-21-OpenFF-Gen2-Optimization-Set-Protomers), re-generated to preserve molecule IDs between opt and basic datasets. | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
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Same comment as on #406 (maybe put this under v1.0)

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openff-dangerbot commented Nov 12, 2024

QCSubmit Validation Report

submissions/2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1/dataset.json.bz2
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type DataSet
Elements C ,N ,O ,F ,Cl ,H ,P ,S ,Br
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-12-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.1/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

lilyminium
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LGTM!

@amcisaac amcisaac merged commit fb878c1 into master Nov 12, 2024
3 checks passed
@amcisaac amcisaac deleted the protomer-hessian-update branch November 12, 2024 20:35
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openff-dangerbot commented Nov 12, 2024

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-12 20:36 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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openff-dangerbot commented Nov 12, 2024

Current status - Error Cycling

Consider manually moving this.

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openff-dangerbot commented Nov 12, 2024

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-12 20:50 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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openff-dangerbot commented Nov 12, 2024

Current status - Error Cycling

Consider manually moving this.

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openff-dangerbot commented Nov 12, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-12 20:57 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 0 0 597 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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openff-dangerbot commented Nov 13, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-13 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
default 6 85 506 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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openff-dangerbot commented Nov 14, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-14 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
default 57 144 396 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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openff-dangerbot commented Nov 15, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-15 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
default 127 141 329 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 ntBre mentioned this pull request Nov 15, 2024
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openff-dangerbot commented Nov 16, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-16 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
default 129 0 468 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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openff-dangerbot commented Nov 17, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-17 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
default 129 0 468 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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openff-dangerbot commented Nov 18, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-18 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
default 129 0 468 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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openff-dangerbot commented Nov 19, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-19 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
default 154 150 293 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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openff-dangerbot commented Nov 20, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-20 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
default 206 141 250 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

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openff-dangerbot commented Nov 22, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-22 01:20 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 92 250 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

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openff-dangerbot commented Nov 22, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-22 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 269 78 250 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

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openff-dangerbot commented Nov 22, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-22 18:10 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 272 75 250 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

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openff-dangerbot commented Nov 23, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-23 00:37 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 278 70 249 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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openff-dangerbot commented Nov 23, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-23 01:07 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 278 75 244 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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openff-dangerbot commented Nov 23, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-23 01:48 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 278 78 241 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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openff-dangerbot commented Nov 23, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-23 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 316 121 160 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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openff-dangerbot commented Nov 23, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-23 16:33 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 360 125 112 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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openff-dangerbot commented Nov 24, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-24 12:07 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 514 83 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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openff-dangerbot commented Nov 25, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-25 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 551 46 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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openff-dangerbot commented Nov 25, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-25 17:58 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 554 43 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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openff-dangerbot commented Nov 25, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-25 22:16 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 558 39 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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openff-dangerbot commented Nov 26, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-26 02:48 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 562 33 2 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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openff-dangerbot commented Nov 26, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-26 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 564 30 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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openff-dangerbot commented Nov 27, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-27 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
default 569 28 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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openff-dangerbot commented Nov 28, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-28 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
default 571 26 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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openff-dangerbot commented Nov 29, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-29 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
default 572 24 1 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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openff-dangerbot commented Nov 30, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-30 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
default 575 22 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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openff-dangerbot commented Dec 1, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-01 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
default 581 16 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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openff-dangerbot commented Dec 2, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-02 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
default 586 11 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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openff-dangerbot commented Dec 3, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-03 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
default 591 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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openff-dangerbot commented Dec 4, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-04 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
default 593 4 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
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 2024.09.3

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openff-dangerbot commented Dec 5, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-05 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
default 594 3 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
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 2024.09.3

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openff-dangerbot commented Dec 6, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-06 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
default 595 2 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
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 2024.09.3

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openff-dangerbot commented Dec 7, 2024

Lifecycle - Error Cycling Report
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-07 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
default 597 0 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
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 2024.09.3

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openff-dangerbot commented Dec 7, 2024

Current status - Archived/Complete

Consider manually moving this.

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openff-dangerbot commented Dec 7, 2024

Lifecycle - Archived/Complete
Dataset Name OpenFF Gen2 Hessian Dataset Protomers v1.1
Dataset Type singlepoint
UTC Datetime 2024-12-07 12:04 UTC

Dataset Complete!

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