Closed jthorton closed 3 years ago
@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.
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(
./dataset.json | |
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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: |
./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: |
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