Comments (2)
Update: the relevant PR got merged to pint, and the 0.10 release is planned for 3/4 Jan. So two obstacles to py38 down (pydantic on mac on c-f and pint), and we'll see what pops up next.
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A conda env with python 3.8 and qcelemental 0.12 is installable and works. Note that the pint 0.10 constraint (for python 3.8) isn't baked into the package, so it is possible to create a qcel0.12/py3.8/pint0.9 environment that won't work. We'll fix this up by 0.13.
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Related Issues (20)
- [DISCUSSION] Reduce redundancy in model specifications HOT 9
- Unsuccessful atom mapping attempts HOT 4
- Add a citation file? HOT 3
- Tests don't find py3Dmol HOT 4
- Accesing qc.models.Molecule.show() HOT 7
- Setup qcel.models.Molecule with non-contiguous fragments HOT 5
- Make basis set optional in WavefunctionProperties
- Molecule declares extras dictionary as Dict[str, Any] but value can be None
- PubChem test fails HOT 1
- BaseSettings has moved to a new package pydantic-settings HOT 5
- qcelemental does not build with Python 3.12 HOT 3
- Include extras in get_hash function of Molecule
- Floating point number allowed for molecular charge but not molecular multiplicity HOT 1
- Links to changelogs in releases don't work HOT 2
- PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack
- Floating-point precision error in calculating angles HOT 1
- Molecule representation should include charge and multiplicity HOT 1
- Class inheritance diagram not rendering
- Inconsistent dependency versions for pint and numpy HOT 1
- Change Default Behavior of "fix_com" and "fix_orientation" HOT 6
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