Lily Wang

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...

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...

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...

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...

Being able to monitor the Dask dashboard remotely is a useful feature. I can do this currently with: ``` function dashboard { address=$1 port=$2 dest=${3:-hpc3} ssh -N -f -L 127.0.0.1:${port}:${address}:${port}...

**Daemon workers and dask config** I tried to set up a DaskSLURMBackend and received this error: ``` distributed.worker - WARNING - Compute Failed Function: _wrapped_function args: (, 'evaluator_working-data/SimulationLayer/f4683d534fda4bd6bb6d8722fafff554/456cf9ec8e1649c1a15d61042b188733_build_solvated_coordinates', '{"id": "456cf9ec8e1649c1a15d61042b188733|build_solvated_coordinates",...

Difficult to install psiresp in conda

1

**Expected behavior** `conda install -c conda-forge psiresp` lets me run everything as planned. **Actual behavior** It installs `qcfractal 0.11`, which is incompatible with `pydantic 1.9`. Not really sure why --...

**Expected behavior** In the scenario that I know which molecules and atom indices I want to create charge constraints for, it's kind of a hassle to make them; I need...

psiresp.testing is a bad hack for patching QCFractal behaviour, making psiresp not quite independent. ~~Once the following issues are resolved, I need to check why I had to replace the...

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