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Wrong typecasting in records #766
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This seems to apply only to DFTD3 calculations, where the values are converted to strings: https://github.com/MolSSI/QCEngine/blob/1b27a14255817f13092ae846593b0fb7c975625b/qcengine/programs/dftd3.py#L273C41-L273C41 @loriab is looking to clean that up in qcengine soon. I can convert the existing values in the database next week. (The DFTD3 calculations come from specifying b3lyp-d3 calculations. In the legacy version, this caused two separate records/specifications to be created - one for b3lyp and one for the d3 correction. The new version makes these existing records explicit, but no longer does the splitting for new calculations. It's a bit complicated...) |
Describe the bug
As I mentioned in the meeting the other day, I came across what I think is a few bugs in the records for the following single point datasets on the ml server for the spice datasets. It seems to specifically be impacting "spec_6" data, for the following properties:
current energy <class 'str'>
dispersion correction energy <class 'str'>
2-body dispersion correction energy <class 'str'>
b3lyp-d3(bj) dispersion correction energy <class 'str'>
For this dataset, it appears those 4 properties all store the same energy (and it is identical to 'return_energy' which is properly typed as a float). I'll note the lists of value (e.g., the fields related to gradients) are constructed correctly of floats.
The following datasets have this issue for spec_6
SPICE Solvated Amino Acids Single Points Dataset v1.0 spec_6
SPICE DES Monomers Single Points Dataset v1.0 spec_6
SPICE PubChem Set 1 Single Points Dataset v1.0 spec_6
SPICE Dipeptides Single Points Dataset v1.0 spec_6
SPICE PubChem Set 2 Single Points Dataset v1.0 spec_6
SPICE PubChem Set 3 Single Points Dataset v1.0 spec_6
SPICE PubChem Set 5 Single Points Dataset v1.0 spec_6
SPICE PubChem Set 6 Single Points Dataset v1.0 spec_6
SPICE PubChem Set 1 Single Points Dataset v1.1 spec_6
SPICE DES Monomers Single Points Dataset v1.1 spec_6
SPICE Dipeptides Single Points Dataset v1.1 spec_6
SPICE Pubchem Set 4 Single Points Dataset v1.0 spec_6
SPICE Solvated Amino Acids Single Points Dataset v1.1 spec_6
SPICE DES370K Single Points Dataset v1.0 spec_6
SPICE PubChem Set 1 Single Points Dataset v1.2 spec_6
SPICE Dipeptides Single Points Dataset v1.2 spec_6
SPICE DES370K Single Points Dataset Supplement v1.0 spec_6
SPICE PubChem Set 2 Single Points Dataset v1.2 spec_6
SPICE PubChem Set 3 Single Points Dataset v1.2 spec_6
SPICE Pubchem Set 4 Single Points Dataset v1.2 spec_6
SPICE PubChem Set 5 Single Points Dataset v1.2 spec_6
SPICE Ion Pairs Single Points Dataset v1.0 spec_6
SPICE PubChem Set 6 Single Points Dataset v1.2 spec_6
SPICE Ion Pairs Single Points Dataset v1.1 spec_6
To Reproduce
Just a quick code to loop over everything.
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