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We write out CJSON, but we should think about eventually supporting the QCSchema variants as well: https://github.com/MolSSI/QCSchema
Bert wrote a converter from NWChem output: https://github.com/w…
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I've tried - again - to figure out what's going on with the [flaky `from_qcschema` examples](https://github.com/openforcefield/openff-toolkit/actions/runs/5295513312/jobs/9585921631?pr=1646#step:18:82…
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I wanted to use `cmiles` to store molecules so I can reliably store the molecules I'm using to test chemper and return to them. It turns out all I needed was `cmiles.utils.mol_to_smiles(m)`. However,…
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**Describe the bug**
The toolkit molecule `to_qcschema` exports to a schema that represents a QCArchive molecule, however the corresponding `from_qcschema` actually wants an Entry object, which has t…
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Following our list of task priorities, we also need to develop a `Pennylane` plugin in order to connect it directly with `qc2Data` and `QCSchema` and `FCIDump` data schema without having to rely on `…
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@vtlim pointed out that the `cmiles` SMILES changed for this molecule.
```
client = ptl.FractalClient()
ds = client.get_collection('OptimizationDataset', 'OpenFF Full Optimization Benchmark 1'…
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At some point QCEngine will have to confront what options look like in non psi4/cfour/qchem-like programs. For example,
```
dft
direct
...
end
```
is nwchem for boolean direct algorithm for…
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qubekit run -sm CC -n ethane -p 5e
Parametrising molecule with openff_unconstrained-1.3.0.offxml.
/usr/local/lib/python3.10/site-packages/openff/interchange/smirnoff/_create.py:145: UserWarning: Aut…
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Current version of QUICK doesn't write output files readable by visualization software (eg. Avogadro, VMD, molden and etc.). This is an important feature and should be added to QUICK ASAP. As a first …
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**Describe the bug**
Running the `openff` harness with fractional bond orders to indicate aromaticity yields the following error message:
```
QCEngine Execution Error:
Traceback (most recent…