openff-evaluator

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Tutorial01

5

Hello, I am attempting to understand and replicate the steps taken in your work by following the tutorials. Before running the code, I make sure to install all the necessary...

faranak1991

Filtering w/o Pandas?

3

Have you considered filtering data sets without converting to Pandas under the hood? It can be difficult to hold both in memory at the same time, especially as the dataframe...

lilyminium

Pandas 2 breaks things

4

mattwthompson

Star imports misconfigured

1

All module-level `__init__.py` files have `__all__` defined, but [using classes](https://github.com/openforcefield/openff-evaluator/blob/v0.4.2/openff/evaluator/forcefield/__init__.py) and not strings as they're supposed to be. I'm not sure star imports ever worked? ```python3 >>> from openff.evaluator.forcefield import...

mattwthompson

Progress bars?

1

Sometimes things take a really long time and a progress bar is hugely helpful in planning your day. Would you be interested in adding progress bars to loopy actions such...

lilyminium

This is less of an issue and more of a question. In running an estimation with two schemas, `SolvationFreeEnergy` and `HostGuestBindingAffinity` here, I'm aware that `HostGuestBindingAffinity` is able to make...

jaketanderson

Here: https://github.com/openforcefield/openff-evaluator/blob/89e904382ef55482efc8951b4550ae94aecaac5f/openff/evaluator/workflow/workflow.py#L604 `.store` is an attribute specific to the OpenFF toolkit _TransformedDict. Given that `__iter__` is defined I think you could make this more generic quite easily: ```diff --- for...

lilyminium

This will allow users to customise the initiation of a Dask Jobqueue flexibly. An example use case is the `hpc3` cluster at UCI, where you might want to launch a...

lilyminium

I'm using an old version of Evaluator (0.3.5), but looking at the code I don't think it's changed in the relevant parts. I have converted my dataset to a dataframe...

lilyminium

I was surprised that `.to_pandas` converts to a wide format where each property type gets its own column and imposed unit. I would have thought it more intuitive to convert...

lilyminium