Josh Horton

Update `TDKeywords`

3

## Description This PR just updates the TDKeywords model to be consistent with the qcfractal model as converting between the two causes issues currently. ## Changelog description `TDKeywords` now accepts...

Xtb ignores `ncores`

5

**Describe the bug** when using xtb via QCEngine I notice that all available cores on my machine are being used despite passing a limit smaller than this to the compute...

Dataset HDF5 broken

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**Describe the bug** Exporting single point datasets to HDF5 files seems to be broken. **To Reproduce** ```python from qcportal import FractalClient client = FractalClient() ds = client.get_collection("dataset", "SPICE DES Monomers...

Quick optimization look up from torsiondrives

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**Is your feature request related to a problem? Please describe.** When trying to diagnose why a torsiondrive has failed it is not clear which optimizations are the cause of this,...

Dataset status

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**Is your feature request related to a problem? Please describe.** Datasets are unlike the other collections and are missing many nice features! I think it would be good to add...

**Is your feature request related to a problem? Please describe.** It would be helpful if the dataset `get_records` method could drop missing records when using the status keyword as currently,...

Optimization and Hessian hybrid procedure

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**Is your feature request related to a problem? Please describe.** Currently, it is quite awkward to generate Hessain calculations on an Optimizationdataset after it has completed, this involves periodically checking...

Can not make openmm system with no `Nonbonded` force

6

**Describe the bug** Trying to create an openmm system with no nonbonded force results in an error due to the post-processing done [here](https://github.com/openforcefield/openff-toolkit/blob/893575a437c167c8ce9094c3ec2a77121a874e54/openff/toolkit/typing/engines/smirnoff/forcefield.py#L1364). In my case the nonbonded force is...

Move toolkit wrapper-specific tests out of `test_molecule.py`

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**Is your feature request related to a problem? Please describe.** In a recent PR #521 we found that tests could be better divided between the `test_molecule` and `test_toolkit` files. So...

Add virtual site support for OpenFF

3

Now that we have virtual site support in the OpenFF toolkit it would be good to extend the Smirnoff template generator to handle virtual sites which will allow QCEngine to...