Lori A. Burns
Lori A. Burns
**Is your feature request related to a problem? Please describe.** Opening for long-term consideration. Issue is more appropriate for QCEngine but sol'n would probably be in QCElemental. There are procedures...
(a-d) try out ghost atom round-tripping through mol.to_string() for various programs (e) I’ve got a vdW radii for all main groups that I collected last week. it needs a front-end...
- [x] the `enable_qm=True` isn't changing anything -- molparse parses QM aspects of the molecule string (`enable_efp=False` by default) - [x] the `missing_enabled_return_qm='minimal'` bit is changing from the default (error)...
We needed this yesterday on `models.Molecule`. Posting it in case anyone wants a starter project. Should test on example that does and doesn't have `fix_com` set. (`True` should give origin.)
The psi4-originated parts of qcel raised `ValidationError`s in general. But that's pydantic's pet error, too, so the former got backed away to `ValueError`s. But maybe not enough, hence https://github.com/MolSSI/QCElemental/pull/42#issue-259146291 ....
## Description Accommodate new driver structure for imports ## Status - [ ] Click when ready for review-and-merge
* update the obtaining info on front page * move the 3 route outlines to psi GH page * here, just link to psi downloads page * general front-page updates...
## Description This pairs with https://github.com/psi4/psi4/pull/2633. It doesn't affect QCEngine's general purpose, so I'll plan to mint a v0.24.1 with this when the Psi4 use is finalized. Adds ref values...
**Describe the issue** The s-dftd3 harness #343 originally passed its tests. Later, after an upstream change in physconst, 2 tests (see pytest trace below) started failing in the 8th decimal...