Comments (1)
I guess the philosophical issue is whether we should expend effort to support QCSchema, or prioritize it over other json schema associated with quantum chemistry. When I first envisioned including it, I thought it was going to end up being the "universal framework for quantum chemistry calculations" which (I think) was the original intention. But it seems that uptake has been limited; I'm not sure how many packages use QCSchema
or QCElemental
(which, in my biased view, is basically subsumed by AtomDB
anyway). There are a decent number of stars and forks on GitHub, and it is linked into the rest of the MolSSI ecosystem (QCArchive
, QCEngine
, etc.).
I think that the community has not united around a standard (to my knowledge, though I'm outside the loop here) and perhaps never will given that interconversions become easier and easier nowadays. Philosophically, I tend to believe that it's up to the people who conceive the schema to devise utilities to facillitate their use and interconversion, but that's probably naive (if only because everyone is too busy).
For now, I think I'd welcome any contributions along these lines, and perhaps it is an undergraduate project to implement several of the popular schema at some point. But I feel it's relatively low priority, and can be done at the point that someone using IOData
needs to implement it for their own work.
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Related Issues (20)
- PDB load_one issue with atom type CL HOT 5
- Compute electronic energy/gradient(force) in IOData
- Input writers for other quantum chemistry software HOT 2
- Install issue on Windows HOT 2
- Can I trust IOData for handling molden files generated from PySCF HOT 2
- Rename some fields read from PDB, to be more in line with PDB conventions HOT 3
- AttributeError: module 'numpy' has no attribute 'int'
- Scipy Factorial2 change HOT 4
- Issues related to factorial2 function HOT 2
- Can't install on macos with M1 HOT 3
- Computing Center of Mass HOT 3
- Support GPAW HOT 2
- Python 3.9 Numpy 1.20 Depreciation: np.int, np.float HOT 7
- Fix Factorial2 HOT 4
- Switch to more modern project structure with GitHub Actions HOT 5
- NumPy 2 compatibility
- fchk to FCIDUMP (with gbasis) HOT 5
- Runtime Type check bug in utils.py HOT 6
- Rename functions in `iodata.formats` submodules (?)
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