Support for psi4 None basis

[jthorton]

Description

This PR adds support for a psi4 spec with a basis of None assuming it has been combined with the method. A warning is now printed to inform that the element coverage can not be validated.

Status

• [ ] Ready to go

[jthorton]

@pavankum I think this should do it please could you do a small local test with this branch? If it works ill merge it and make sure it's in the next release.

[codecov[bot]]

Codecov Report

Merging #164 (e45ee31) into master (c46a1fa) will increase coverage by 0.00%. The diff coverage is 100.00%.

[pavankum]

Thank you @jthorton !! This works perfectly, I tested it locally and I get the warning as well as a passed test, here is the output

/home/maverick/Desktop/OpenFF/dev-dir/openff-qcsubmit/openff/qcsubmit/datasets/datasets.py:719: UserWarning: The spec DF-CCSD(T)/CBS has a basis of None, this will not be validated. warnings.warn(

QCSubmit Validation Report

	./dataset.json
Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
Elements
Valid Cmiles	:heavy_check_mark:
Connected Dihedrals	:heavy_check_mark:
No Linear Torsions	:heavy_check_mark:
No Molecular Complexes	:heavy_check_mark:
Valid Constraints	:heavy_check_mark:
Complete Metatdata	:heavy_check_mark:

QC Specification Report

	./dataset.json/default	./dataset.json/B3LYP-D3BJ/DEF2-TZVP	./dataset.json/B3LYP-D3BJ/DEF2-TZVPD	./dataset.json/B3LYP-D3BJ/DEF2-TZVPP	./dataset.json/B3LYP-D3BJ/DEF2-TZVPPD	./dataset.json/B3LYP-D3BJ/DEF2-QZVP	./dataset.json/B3LYP-D3BJ/6-31+G**	./dataset.json/B3LYP-D3BJ/6-311+G**	./dataset.json/B97-D3BJ/TZVP	./dataset.json/M05-2X-D3/DZVP	./dataset.json/M06-2X-D3/DZVP	./dataset.json/M08-HX-D3/DZVP	./dataset.json/WB97X-D3BJ/DZVP	./dataset.json/WB97M-D3BJ/DZVP	./dataset.json/WB97M-V/DZVP	./dataset.json/PW6B95-D3BJ/DZVP	./dataset.json/PW6B95-D3/DZVP	./dataset.json/B3LYP-D3MBJ/DZVP	./dataset.json/MP2/aug-cc-pVTZ	./dataset.json/DSD-BLYP-D3BJ/heavy-aug-cc-pVTZ	./dataset.json/DF-CCSD(T)/CBS
Specification Name	default	B3LYP-D3BJ/DEF2-TZVP	B3LYP-D3BJ/DEF2-TZVPD	B3LYP-D3BJ/DEF2-TZVPP	B3LYP-D3BJ/DEF2-TZVPPD	B3LYP-D3BJ/DEF2-QZVP	B3LYP-D3BJ/6-31+G**	B3LYP-D3BJ/6-311+G**	B97-D3BJ/TZVP	M05-2X-D3/DZVP	M06-2X-D3/DZVP	M08-HX-D3/DZVP	WB97X-D3BJ/DZVP	WB97M-D3BJ/DZVP	WB97M-V/DZVP	PW6B95-D3BJ/DZVP	PW6B95-D3/DZVP	B3LYP-D3MBJ/DZVP	MP2/aug-cc-pVTZ	DSD-BLYP-D3BJ/heavy-aug-cc-pVTZ	DF-CCSD(T)/CBS
Method	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B3LYP-D3BJ	B97-D3BJ	M05-2X-D3	M06-2X-D3	M08-HX-D3	WB97X-D3BJ	WB97M-D3BJ	WB97M-V	PW6B95-D3BJ	PW6B95-D3	B3LYP-D3MBJ	MP2	DSD-BLYP-D3BJ	mp2/heavy-aug-cc-pv[tq]z + D:ccsd(t)/heavy-aug-cc-pvdz
Basis	DZVP	DEF2-TZVP	DEF2-TZVPD	DEF2-TZVPP	DEF2-TZVPPD	DEF2-QZVP	6-31+G**	6-311+G**	DEF2-TZVP	DZVP	DZVP	DZVP	DZVP	DZVP	DZVP	DZVP	DZVP	DZVP	aug-cc-pVTZ	heavy-aug-cc-pVTZ
Wavefunction Protocol	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none	none
Implicit Solvent
Keywords	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{}	{"scf_type": "df", "mp2_type": "df", "guess": "sad", "cc_type": "df", "freeze_core": true}
Validated	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:
Valid SCF Properties	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:
Full Basis Coverage	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:	:heavy_check_mark:

QCSubmit version information(click to expand)

| | version | |:-------------------|:-----------------| | openff.qcsubmit | 0.2.2+9.ge45ee31 | | openff.toolkit | 0.9.2 | | basis_set_exchange | v0.8.13 | | qcelemental | v0.21.0 | | openeye | 2021.1.1 |