Matt Thompson
Matt Thompson
Seems like a good idea to me. What calls are typically slow in your experience?
Could you share the output of `conda list`?
This is a problem: ``` openff-evaluator 0.4.3+9.g85d4cb7 pypi_0 pypi openff-evaluator-base 0.3.11 pyhd8ed1ab_0 conda-forge ``` I recommend creating a new conda environment and [installing](https://docs.openforcefield.org/projects/evaluator/en/stable/install.html#installation-from-conda) Evaluator into it they're designed to be...
Have a look at those attributes of `results` - there's probably some useful information in there
Okay, this is not so straightforward. The class needs `SolvationFreeEnergy` to exist - maybe it can be added back without properly being able to run.
The first and simplest tests have been added. #22 adds HMR canary tests only for two molecules (a simple propyene and a larger molecule reported in the root issue). I...
Unfortunately the forensics look pretty tricky, at least for me as an individual only digging through these files after the fact. Starting with what @j-wags noticed happened with `t25`, I...
> Last I was involved on these conversations, we were trying to reign in readers/parsers into "our own governance" I think there should be some push and pull on this,...
> Force users to lookup connections based on connections' names I think this could be done independently of the problem of looking up layered potentials, i.e. `Forcefield.angles['my_layered_angle_type1']`. Name lookups are...
I think this would be a nice feature but (imo) is tangential to the core objectives and may require a good bit of work to implement in more than a...