trevorgokey

TypeError: unhashable type: 'OptimizationRecord' when ds.status called on newly created dataset

1

**Describe the bug** After creating a dataset, I call ds.status("default") and receive the following: ``` In [1]: import qcfractal.interface as ptl In [3]: client = ptl.FractalClient("localhost:7777",verify=False) In [4]: ds =...

Completed tasks not being pushed because server returns Entity Too Large

9

**Describe the bug** Workers have been recently marking jobs stale, consistently (several per day). After tracing it back to [interface/client.py#L235](https://github.com/MolSSI/QCFractal/blob/master/qcfractal/interface/client.py#L235) (in FractalClient::_request), the logs show ``` [W 200515 22:51:33 managers:579]...

**Is your feature request related to a problem? Please describe.** As the number of datasets increase, with many containing the same records, it would be convenient for a way to...

**Describe the bug** When using `client.query_procedures` and `projection`, results are only produced if a correct procedure is supplied. **To Reproduce** ``` In [317]: client.query_procedures(id='1762049', projection={'final_energy_dict' : True }, full_return=True).dict() Out[317]:...

Molecule.to/from_qcschema does not round trip

5

**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 the CMILES identifiers....

Molecule.__hash__ does not respect atom ordering, causing issue when using to cache SMARTS matches

4

**Describe the bug** A `__hash__` on two chemically exact molecules will report the same value when their atom ordering is different. **To Reproduce** ``` from openforcefield.typing.engines.smirnoff import ForceField as ForceField...

to/from smi interoperability between OE/RDkit

6

**Describe the bug** Round trip smi using `Molecule.to_file` and `Molecule.from_file` is inconsistent, and at worse fails for the RDkit case. **To Reproduce** Showing the cases of from->to, showing RD->RD, OE->OE,...

The front page says this folder should have the information for the valence fitting.

Reparse TorsionIndexer if a new mol is returned from the TK

1

## Description Repacks the TorsionIndexer object if it exists in the molecule so that new molecules work downstream as intended. A better, general solution to this is likely needed; I...

add local optimization script

1

## Description This provides the functionality to pull and run an optimization from QCArchive, assuming the use of geomeTRIC and psi4. ## Status - [x] Ready to go