qca-dataset-submission

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OpenFF Theory Benchmarking Sets do not use correct OpenFF "default" QCSpecification

1

The following datasets use the "default" name for its only QCSpecification, but this name is, for now, strictly reserved for `b3lyp-d3bj/dzvp`: ``` TorsionDriveDataset OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVP v1.0...

trevorgokey

Expanding submisisons

4

This is related to #123, and is inspired by @jthorton's proposal in #131. ---- There are two axes (currently) on which submissions are likely to be expanded: 1. Molecules (and...

dotsdl

Add collection tags to lifecycle

1

In accordance with our [STANDARDS](https://github.com/openforcefield/qca-dataset-submission/blob/master/STANDARDS.md), we want our [LIFECYCLE](https://github.com/openforcefield/qca-dataset-submission/blob/master/LIFECYCLE.md) automation to apply appropriate tags to managed QCArchive collections. We expect to apply tags for the following states, based on the...

dotsdl

Using CI and qcsubmit to validate submissions

6

I would like to propose that we use QCSubmit's built-in validators to make sure the submission JSON is valid and have this run through CI as a test before we...

jthorton

Guidelines and standards for create QCA datasets

2

We currently have no standardized way to submit datasets. Typically, the person who generates the molecule input list is not necessarily the same person who prepares the dataset for submission....

trevorgokey

Run OpenMM Parsley torsion scans

17

I want to run torsion scans with Parsley and OpenMM on the OpenFF Substituted Phenyl Set 1. The JSON for the inputs are here: https://github.com/openforcefield/qca-dataset-submission/blob/master/2019-07-25-phenyl-set/phenyl_set_input.tar.jz and https://github.com/openforcefield/qca-dataset-submission/blob/master/2019-07-25-phenyl-set/biphenyls_set_input.tar.gz The second JSON...

ChayaSt

Missing WBO OpenFF Full Optimization Benchmark 1

2

Some of the optimizations done as part of the `OpenFF Full Optimization Benchmark 1` collection have missing WBO in the results despite it being requested, I think this is due...

jthorton

Several of the new (#90) TorsionDrives had 100+ initial conformers going into the TorsionDrive. There didn't seem to be that many torsions which had this issue, but it does seem...

dgasmith

Bond Orders

4

At the moment we compute and store both Wiberg and Mayer bond orders. It would be best to pick a single index to store to help limit total stored data...

dgasmith

Due to changes in connectivity that can occur during optimisations and torsiondrives bond order is now calculated on the final geometries to ensure bonding is consistent between the input and...

jthorton