Caitlin Bannan

I raised issue #29 a couple of weeks ago, if you're interested this is what I did to make `ase_interface` work for me. Note, there are only two real line...

`ani_quicktest.py` example requires changes to script

4

Hello, I'm just getting started with ASE_ANI and am trying to make sure the simple `ani_quicktest.py` runs before I try anything else. I noticed what seem to be some python...

Add support for additional functional forms for vdW interactions

2

This is a duplicate of [smarty issue#161](https://github.com/openforcefield/smarty/issues/161), but we are trying to get all relevant issues here instead of in the smarty repository when possible. We currently only support Lennard-Jones...

[WIP] Add coverage to travis tests

6

I think this is all we have to do to generate coverage reports for tests, if it works here I can do it on openforcefield also.

The bottom of the main readme appears to be missing a "`" character

Pin openforcefield version

1

When the new openforcefield version gets updated, it will break smirky, I suggest we just pin the openforcefield version to 0.0.3 in the smarty conda install

Add code coverage

2

We learned how to do code coverage at MolSSI this week, it is really simple to set up assuming you're running tests with pytest. You just add a line to...

Transition issues to openforcefield repo?

2

Every time I look at this issue tracker I think about writing this question and then forget. We have a lot of issues still here that really belong to other...

Discussing the importance of 3D structure and stereochemistry

5

In issue #223 I introduced concerns about lacking 3-dimensional structures. The actual issue is that when you do a SMARTS or SMIRKS search on molecules without specified stereochemistry it complains...

Add visualization of parent hierarchy [low priority]

7

Add an optional visualization for the parent hierarchy of atom types. Parent dictionary should be able to be used to recreate this tree. Here is a conda installable module that...