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Add i hessians #393
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Note that the linked iodine optimization dataset has the title |
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
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I don't think the QCS update actually changed the molecules in this dataset, but I've regenerated it anyway. |
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
ntBre
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LGTM! I'm glad to see create_basic_dataset is working and that you double-checked the hashes. 👍
Lifecycle - QCSubmit Submission Report : SUCCESS
Response from public QCArchive: QCSubmit version information(click to expand)
|
Current status - Error CyclingConsider manually moving this. |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| 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 |
Current status - Archived/CompleteConsider manually moving this. |
Lifecycle - Archived/Complete
Dataset Complete! |
New Submission Checklist
README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.md