Mike Henry

Add unyt to foyer?

2

Lets use this issue to discuss adding `unyt` to foyer. What is the use case for it? If mbuild does the writing and unit conversions, then maybe we don't need...

Include Functional Forms in Readme/Website/Documentation

1

OpenMM has the functional forms here: http://docs.openmm.org/latest/userguide/theory.html#standard-forces We should also include the functional forms somewhere in our documentation since the Foyer XML is a super set of the OpenMM fields...

Especially regarding Issues #176 and #174 https://github.com/mosdef-hub/forcefield_template

Fix readme link to docs

1

We can make the badge use the github action that does the deployment but this is a good quick fix for now IMHO

I've seen this error pop up in the tests which ping qcarchive: `E Could not connect to server [https://api.qcarchive.molssi.org:443/,](https://api.qcarchive.molssi.org/,) please check the address and try again.` We should add a...

test_relative_setup_charge_change failure

2

CI has a failing test: https://github.com/choderalab/perses/actions/runs/3101942658/jobs/5023771528#step:9:322 ``` old_system_charge_sum = sum([old_nbf.getParticleParameters(i)[0].value_in_unit_system(unit.md_unit_system) for i in range(old_nbf.getNumParticles())]) new_system_charge_sum = sum([old_nbf.getParticleParameters(i)[0].value_in_unit_system(unit.md_unit_system) for i in range(new_nbf.getNumParticles())]) charge_diff = int(old_system_charge_sum - new_system_charge_sum) > assert np.isclose(charge_diff, 0),...

Speed up RTD env generation

5

## Description ## Motivation and context Resolves #??? ## How has this been tested? ## Change log ``` ```

set aromatic draw style to `OEAromaticStyle_Circle` in atom mapper

3

## Description ## Motivation and context Resolves #1082 ## How has this been tested? ## Change log ``` Set aromatic draw style to `OEAromaticStyle_Circle` in atom mapper rendering ```

add docker files

3

## Description These are the docker files I've been using to build images. ## Motivation and context I didn't want to be a single point of failure if we needed...

AttributeError: 'float' object has no attribute 'value_in_unit' (and others)

9

Right now CI is failing due to the new openff toolkit using a different package for units. The openff-unit package provides a way to support both using openmm.units and openff.units....