Comments (1)
I just encountered some momentary confusion regarding units comparing some old and new Psi4 output due to https://github.com/psi4/psi4/pull/1800/files#diff-3abbb4f37a59cc2e6cfbff3f4cb73b312dfd94044a19f38b00bf7ae140db13e7L90, and saw that QCSchema doesn't have units yet. I know that units and conversion factors are a part of QCElemental, but the schema needs to at least say what fields have what units.
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Related Issues (20)
- Suggestion: support for YAML file format HOT 5
- Request wavefunction data returns HOT 11
- Multi-method properties HOT 8
- Basis issue orderings HOT 5
- Version 1 HOT 2
- molecule extensions for zmat and efp
- ordering of lists in Molecule schema HOT 10
- Bot Integration
- move "schema_*" fields into molecule schema HOT 1
- add schema fields to molecule HOT 3
- Wavefunction data HOT 7
- For CCSD(T) add separate entry for (T) contributions to cc_properties HOT 2
- QCSchema with PBC? HOT 22
- Charges (AKA populations) HOT 2
- Keeping QCSchema in sync with QCElemental HOT 20
- multipole storage HOT 3
- Additional tensorial properties: pair with QCEl#241 HOT 2
- C-compatible QCSchema implementation HOT 7
- How to store gradients and hessians? HOT 1
- How to represent periodic systems in QCSchema? HOT 2
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