Iodine frag opt - #373
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QCSubmit Validation Report
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lilyminium
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Sep 10, 2024
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Thanks @amcisaac, largely looks good -- just a couple minor comments!
Non-blocking, but for the full environment, it might be helpful to also add conda env export > full-environment-file.yaml -- this gives largely the same information, albeit without channel information, but in the format of a file you can then (if you're on an identical architecture and with some luck) use to re-create the environment with conda env create.
Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
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Thanks @amcisaac! Could you please update the description of the enamine datasets in the OptimizationDataset itself as well, please? Otherwise looks good to go! |
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lilyminium
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Sep 10, 2024
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Thanks so much for looking into that! |
…z2: convert to Git LFS
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FYI @amcisaac you might want to check you have git lfs installed -- I got the following message when I checked out your branch just then. I took the liberty of pushing the pointer migration just to get things running :-) |
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Lifecycle - QCSubmit Submission Report : SUCCESS
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Current status - Error CyclingConsider manually moving this. |
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Whoops, the bot message reads a little more ominously from "dangerbot". (The current title format of bot comments is "Current status -- {column_where_card_should_be}". Unfortunately we have to move it ourselves manually for the time being. Just moved to Error Cycling) |
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Lifecycle - Error Cycling Report
All errored tasks will be restarted.
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| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 147 | 38 | 346 | 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 |
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@lilyminium thank you for fixing that! I thought it was installed but looks like you're right it wasn't...weird that it didn't give me any errors when I added the file. I've installed it now so hopefully shouldn't happen again. |
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Current status - Error CyclingConsider manually moving this. |
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Current status - Error CyclingConsider manually moving this. |
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Current status - Error CyclingConsider manually moving this. |
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Current status - Error CyclingConsider manually moving this. |
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Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 529 | 2 | 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 |
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Current status - Error CyclingConsider manually moving this. |
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Current status - Archived/CompleteConsider manually moving this. |
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Lifecycle - Archived/Complete
Dataset Complete! |
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Current status - Archived/CompleteConsider manually moving this. |
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Lifecycle - Archived/Complete
Dataset Complete! |
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New Submission Checklist
README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.mdCompute Expansion Checklist
compute*.json; may feature a compression extension, such as.bz2