openff-evaluator
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openforcefield
A physical property evaluation toolkit from the Open Forcefield Consortium.
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**...
**Is your feature request related to a problem? Please describe.** When using ThermoML dois as input data in evaluator for filtering, sometimes there are no values for pressure or temperature....
https://github.com/openforcefield/openff-evaluator/pulls?q=milestone%3A0.4.11
Just opening up this PR for diffing -- it'll be broken up into multiple pull requests for actual review.
**Is your feature request related to a problem? Please describe.** As Lily points out, `BuildCoordinatesPackmol._rebuild_substance` and `Substance.to_substance_n_molecules` could probably be merged into a single method/function: https://github.com/openforcefield/openff-evaluator/pull/611#issue-2803200283 **Describe the solution you'd...
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A physical property evaluation toolkit from the Open Forcefield Consortium.