openforcefield / openff-recharge

Thanks @mattwthompson for updating Recharge to use QCPortal 0.50+! I noticed that from_qcportal_results checks the values of the keyword dictionary for the pcm key, but I believe that's actually specified in the keys:

openff-recharge/openff/recharge/esp/qcresults.py

Lines 282 to 283 in a24a3c1

    
           # Retrieve the ESP settings from the record. 
        
           enable_pcm = "pcm" in qc_keyword_set.values()

Looking at the below lines, I believe qc_result.wavefunction is also already a WavefunctionProperties object so could possibly just be used itself:

openff-recharge/openff/recharge/esp/qcresults.py

Lines 255 to 261 in a24a3c1

    
           # Retrieve the wavefunction and use it to reconstruct the electron density. 
        
           wavefunction = WavefunctionProperties( 
        
               **{ 
        
                   key: getattr(qc_result.wavefunction, key) 
        
                   for key in ["scf_eigenvalues_a", "scf_orbitals_a", "basis", "restricted"] 
        
               } 
        
           )

	# Retrieve the ESP settings from the record.
	enable_pcm = "pcm" in qc_keyword_set.values()

	# Retrieve the wavefunction and use it to reconstruct the electron density.
	wavefunction = WavefunctionProperties(
	**{
	key: getattr(qc_result.wavefunction, key)
	for key in ["scf_eigenvalues_a", "scf_orbitals_a", "basis", "restricted"]
	}
	)

"pcm" is set in keyword dictionary keys, rather than values