Comments (3)
PaulWAyers
commented on June 30, 2024
I think we need to support one format from EMSL, supporting two is good too, and NWChem and Gaussian are good choices. As long as we are compatible with a basis set from the EMSL we should be fine....
I don't see any reason to not store directly into the IOData object, but I defer that judgement to those better-qualified to make it.
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tovrstra
commented on June 30, 2024
I agree, it can go in IOData too. I'll make some amendments to #41.
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PaulWAyers
commented on June 30, 2024
gbasis already reads in NWChem format. So we could take that over to iodata and get at least NWChem format. @wilhadams can say more about how this works and how the JSON schema also has basis-set support.
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Related Issues (20)
- Support different types of normalization of the primitives in `iodata.basis` HOT 1
- Fix `dump_one` and `dump_many` for SDF file format HOT 6
- Support *.mol files HOT 3
- CFOUR molden files HOT 4
- Extract some information from results of `opt` and `scrf` Gaussian jobs HOT 4
- 2-electron reduced density matrices HOT 14
- 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
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