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Update sulfur hessian dataset with create_basic_dataset #403

Merged
merged 3 commits into from
Nov 12, 2024
Merged

Update sulfur hessian dataset with create_basic_dataset #403

merged 3 commits into from
Nov 12, 2024

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ntBre
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@ntBre ntBre commented Nov 8, 2024 •
edited by amcisaac
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Jeff released qcsubmit v0.54 last night with the updates to OptimizationResultCollection.create_basic_dataset, so I've updated my script from #384 to use that and add a check that the molecule hashes do in fact match. I also updated the name and date of the dataset everywhere I could think to look. Finally, I included a brief Changelog section at the end of the new README, hopefully in line with our recent standards discussions.

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!

@ntBre ntBre requested review from lilyminium and amcisaac November 8, 2024 16:43
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QCSubmit Validation Report

submissions/2024-11-08-Sulfur-Hessian-Training-Coverage-Supplement-v1.1/dataset.json.bz2
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.1
Dataset Type DataSet
Elements Br ,F ,Cl ,P ,O ,H ,C ,N ,S
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-08-Sulfur-Hessian-Training-Coverage-Supplement-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 0.16.5
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.2

amcisaac
amcisaac approved these changes Nov 8, 2024
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LGTM

lilyminium
lilyminium approved these changes Nov 10, 2024
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LGTM!

@ntBre ntBre merged commit 7ec229f into master Nov 12, 2024
1 check passed
@ntBre ntBre deleted the sulfur-hess-v1.1 branch November 12, 2024 17:01
@ntBre ntBre added the tracking label Nov 12, 2024
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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-12 17:02 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 Sulfur Hessian Training Coverage Supplement 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 279 60 560 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 Sulfur Hessian Training Coverage Supplement 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 331 57 511 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 Sulfur Hessian Training Coverage Supplement 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 608 141 150 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 Sulfur Hessian Training Coverage Supplement 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 824 75 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

@ntBre ntBre mentioned this pull request Nov 15, 2024
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement 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 840 0 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 Sulfur Hessian Training Coverage Supplement 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 840 0 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 Sulfur Hessian Training Coverage Supplement 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 840 0 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 Sulfur Hessian Training Coverage Supplement 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 876 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 Sulfur Hessian Training Coverage Supplement 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 892 7 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 Sulfur Hessian Training Coverage Supplement v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-21 03:20 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 897 2 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 Sulfur Hessian Training Coverage Supplement v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-21 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 897 2 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 Sulfur Hessian Training Coverage Supplement 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 899 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 Sulfur Hessian Training Coverage Supplement v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-22 01:20 UTC

Dataset Complete!

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@lilyminium lilyminium lilyminium approved these changes

@amcisaac amcisaac amcisaac approved these changes

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@ntBre @openff-dangerbot @amcisaac @lilyminium