Comments (4)
* The aliases that are there grandfathered from psi4. I don't object to more (and hbar is a good candidate) but I'd like to gather opinions about whether we should be free or sparing with them.
I would prefer to be free. I think it's in the spirit of qcel to have as much chemistry (meta)data as possible.
* Associated is that I aliased the codata 2014 constant names into 2018. how far to we wwant to continue this? 2014 to 2022 or just 2018 to 2022
I think we can keep doing this going forward. We only have to do it once every 4 years, and surely they don't change that many names...
* Note that the constants haven't been systematically fed into pint. there's some it may not recognize: GeV, T (period)
I propose we feed the constants into pint (with those constants whose units are not supported being silently ignored [or warn at test-time])?
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I am for more aliases, the only possible downside here is that we contaminate the space too much making it hard to use. I think this may be hard to do (would need ~5-10x the constants we have now).
As a note on items like GeV, pint understands prefixes:
>>> qcel.constants.ureg("GeV")
<Quantity(1, 'gigaelectron_volt')>
We might want to explain the Hz thing in the speed of light as it is a bit awkward in code comments.
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Moving further comments here:
I suspect that most qcel clients are comfortable with direct physical constants and conversion_factor() seems newfangled. So ureg gets most use as user API and isn't so fully built out. I think we want to keep context and ureg separate as they have different sources.
To refine, I think we want to keep the PhysicalConstantsContext class, but slowly deprecated the aliases in favor of direct ureg generated ones?
This would be my vote anyways so we have a single source of truth.
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To refine, I think we want to keep the PhysicalConstantsContext class, but slowly deprecated the aliases in favor of direct ureg generated ones?
This would be my vote anyways so we have a single source of truth.
I like the idea, but my reservations are:
- surely pint doesn't like units with spaces. I rather like the idea that a project can use straight-from-codata names through qcel w/o qcel name embellishment.s
- the PhsysicalConstantsContext class doesn't just supply conversion_factor(), for which ureg can take over, but also compiled headers. This is true for psi at least and I imagine other codes that might adopt qcel will be slower still to change their physconst names or move all from-au conversions out of compiled code.
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Related Issues (20)
- 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
- PSA: pubchem loose (name_type=word) searches failing HOT 1
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