Lily Wang
Lily Wang
This is re-imported into `dask.base` for backwards compatibility and probably will never change - I might not normally make a fuss over it but Dask is on CalVer so I...
**Describe the bug** The EquilibrationLayer is supposed to short-circuit if an equilibrated box is already found, by having the check_existing_data protocol raise an exception. This is supposed to turn off...
We're using deprecated dask options which will eventually get removed: > /data/homezvol3/lilyw7/miniforge3/envs/evaluator-test-env-openff/lib/python3.11/site-packages/dask_jobqueue/core.py:266: FutureWarning: job_extra has been renamed to job_extra_directives. You are still using it (even if only set to [];...
**Is your feature request related to a problem? Please describe.** As described in #633, I couldn't rescale my gpu workers to account for a lower workload. However, I could modify...
I'm running a proper production level equilibration and have run into some usability issues. I'll create sub-issues for this. Possibly not all these improvements should go into Evaluator, but hopefully...
**Is your feature request related to a problem? Please describe.** Currently DaskKubernetesBackend is set-up to auto-shutdown the k8s cluster when the server or backend is closed or if an error...
These constraints make sense when the EvaluatorServer communicating with the client needs to write to disk and annotate protocols with resource needs, but they're not necessary when creating a DaskKubernetesExistingBackend...
**Describe the bug** The rounded data frame is returned from FilterDuplicates, which causes information loss and means potentially fitting to possibly incorrect data. **To Reproduce** ``` df = pd.read_csv("dataset.csv") filtered...
**Describe the bug** This is minor but I was thrown that `PhysicalPropertyDataSet.from_json(request_result_file)` returned a RequestResult instead of throwing an error. **To Reproduce** ``` from openff.evaluator.datasets.datasets import PhysicalPropertyDataSet PhysicalPropertyDataSet.from_json("empty_result.json") ``` **Output**...
Just opening up this PR for diffing -- it'll be broken up into multiple pull requests for actual review.