Are there any PySCF data on QCArchive

[jhmlam]

Describe what you are trying to achieve
Hi developers, I see on QCSchema PySCF is listed as an available program choice, but I can't find singlepoint records of it.
`
import qcportal as ptl
client = ptl.PortalClient("https://api.qcarchive.molssi.org:443/")

results_pyscf = client.query_singlepoints(program="PySCF", limit=5)
for result in results_pyscf:
print(result)
`
Thank you.
Describe methods you have considered

results_pyscf = client.query_records(program="PySCF", limit=5)

However, the program flag does not exist. Indeed, is there a way to search overall records regardless of record type (e.g. single point or torsion drive etc)?

[bennybp]

(Sorry for the delay, I have been on vacation)

That is correct. Looking at the database, we do not have any PySCF computations on the two MolSSI-hosted instances. Anything you are looking for? We could set something up if you wanted something specific.

Here is what we have on the OpenFF instance (which you are connecting to):

 program  |  count   
----------+----------
 dftd3    |  1067332
 entos    |        9
 mopac    |     1594
 openmm   | 48015133
 psi4     | 66285376
 qchem    |   178972
 rdkit    |   372294
 torchani |  1874641
 xtb      |  3250634

And on the ML-oriented instance at ml.qcarchive.molssi.org

 program  |  count   
----------+----------
 dftd3    |  4393326
 mopac    |    75573
 psi4     | 11581171
 qchem    |   354145
 rdkit    |    97686
 torchani |       15

[jhmlam]

@bennybp Thanks for the swift response! Yes, I would like to locate (and possibly submit) some pyscf dft single point data, but I can't find an example to follow.

I read the https://molssi-qc-schema.readthedocs.io/en/latest/examples.html, but I am not sure how to obtain a 'certificate' for flags like "success": true e.g. is it just total energy convergence or density matrix convergence, etc?

Any example from the psi4 program? How is it authenticated?