Lily Wang

Equilibration times and sampling

2

From https://github.com/openforcefield/openff-evaluator/issues/587 and existing Slack discussion -- this issue is to discuss issues with sampling and equilibration times. The current Evaluator defaults (200 ps equilibration, 2 ns production) may not...

Not sure GPUToolkit.auto works as intended

2

**Describe the bug** I set `preferred_gpu_toolkit=ComputeResources.GPUToolkit.auto` in a particular run, which I believe is meant to automatically select the correct platform in OpenMM. However when experimenting with an Evaluator run,...

[FEAT] Bubble errors up from workflows (or document how to debug errors)

1

**Is your feature request related to a problem? Please describe.** When something goes wrong, an exception is raised in a workflow protocol and a WorkflowException is given in two ways:...

Could validate_smirks fall back to an RDKit/OE backend instead of or addition to chemper?

1

**Description** I think I'm running into https://github.com/MobleyLab/chemper/issues/99 or a variant when I try to create the following: ``` from openff.bespokefit.schema.smirnoff import AngleSMIRKS AngleSMIRKS( smirks="[H][C:2]~1~[C:1](~N(~C(~[N:3]1)[H])[H])C([H])([H])[C]([H])([C]=O)[N][H]", attributes={"k", "angle"} ) ``` raises ```...

The `Dataset.filter` method allows a user to apply a set of filters in sequence, e.g. our standards: ``` clean_dataset = dataset.filter( RecordStatusFilter(status=RecordStatusEnum.complete), ConnectivityFilter(tolerance=1.2), UnperceivableStereoFilter(), ) ``` However, doing so can...

User friendly way to get an array of charges

2

**Description** Please describe the behavior you would like added to Interchange. Would it be possible to add a user-friendly property or method to get an ordered array of charges? Right...

Incorrect dataset names

2

The following dataset names are incorrect in the top-level README table and the directory READMEs: - OpenFF Gen 2 Optimization Dataset Protomers v1.0 (should be "OpenFF Gen2 Optimization Dataset Protomers...

QCSubmit discussion on necessity of InChI and other keys

1

Probably will happen in a QCSubmit meeting.

At present what happens in CI / lifecycle.py is that _all_ pull requests are checked and updated, which can cause chaos if the compute tag on the PR doesn't actually...

upgrade versioneer

1

## Description Fixes #250. I updated `_version.py` and `versioneer.py` following their recommende method by running `versioneer install --vendor`. I manually edited `__init__.py` to remove the previous versioneer call.