OpenFF Alkane Torsion Drives v1.0

ntBre commented 3 months ago

New Submission Checklist

[x] Created a new folder in the submissions directory containing the dataset
[x] Added README.md describing the dataset see here for examples
[x] All files used to produce the dataset are included with a description
[x] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
[x] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
[x] 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.
[x] QCSubmit validation passed
[x] Made a new dataset entry in the mapping table in repository README.md
[ ] Ready to submit!

openff-dangerbot commented 3 months ago

QCSubmit Validation Report

	submissions/2024-08-09-OpenFF-Alkane-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	TorsionDriveDataset
Elements	C ,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/2024-08-09-OpenFF-Alkane-Torsion-Drives-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 | 0.52.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

QCSubmit Validation Report

	submissions/2024-08-09-OpenFF-Alkane-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	TorsionDriveDataset
Elements	C ,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/2024-08-09-OpenFF-Alkane-Torsion-Drives-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 | 0.52.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-12 08:19 UTC

Response from public QCArchive:

None

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.3 | | openff.toolkit | 0.15.2 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2024.03.1 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-12 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	0	192	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	1178	163	157	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-13 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	34	158	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	5462	72	220	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-14 12:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	41	151	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	5896	35	313	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-15 12:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	41	151	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	5901	0	359	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-16 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	42	150	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	5946	7	365	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-17 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	43	149	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6052	18	338	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-18 12:07 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	43	149	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6062	0	362	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-19 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	185	7	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9272	8	0	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-20 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-21 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-22 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-23 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-24 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-25 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	186	6	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9275	0	7	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-26 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	190	2	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9323	3	0	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-27 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	191	1	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	9324	0	2	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 3 months ago

Lifecycle - Archived/Complete


Dataset Name	OpenFF Alkane Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-08-27 20:08 UTC

Dataset Complete!

openforcefield / qca-dataset-submission