Alexandra (Lexie) McIsaac
Alexandra (Lexie) McIsaac
In the ConformerRMSDFilter, the filter consolidates separate records that all correspond to conformers of the same molecule into a single molecule instance using the following code: > conformers = [...
## New Submission Checklist - [x] Created a new folder in the submissions directory containing the dataset - [x] Added `README.md` describing the dataset see [here](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-03-26-OpenFF-Gen-2-Torsion-Set-6-supplemental-2) for examples - [x]...
Would it be possible to add `--converge maxiter` option to conda release of geometric? I see that it's implemented in the master branch, but not in the 1.0.2 release. @dgasmith...
When you create an `OptimizationDataset` using `OptimizationDatasetFactory.create_dataset()`, it doesn't inherit the optimization settings specified in `GeometricProcedure` from the `OptimizationDatasetFactory`. Given that there's the option to specify the `GeometricProcedure` at the...
I have an [optimization](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0) dataset, and a corresponding [single point dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0) with Hessians for all the final molecules. Typically we fetch the hessian records using `dataset.to_basic_result_collection(driver="hessian")`, but this is not...