Comments (3)
I agree. It's important for (multipole) moments too. We can put the functionality from grid here.
Note that it is also a good fit for AtomDB
from iodata.
Makes sense. Because it is a relatively light computation, it can be implemented as a read-only property using atmasses
and atcoords
.
What would you do when no atomic masses are set? We have tried to avoid including extensive atomic data in periodic.py
. At the moment, it does not contain standard atomic masses to instantiate atmasses
when it is not set yet. It would not be an issue to include it.
from iodata.
I think we can include the atomic masses (isotopic average) and the masses of the most common isotope. The alternative is to add a dependency on AtomDB
or similar, but I think this is too little to be worth it.
Note that this touches (indirectly and directly) on several issue we've had with IOData
, notably that it doesn't support computing "electronic" properties when input files have only "molecular" properties. Right now we are encountering this with molecular multipole moments vs. their electronic piece (to test GBasis
) and Issue #287 (e.g., to more easily to support ML workflows) is also related.
from iodata.
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
- 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
- JSON QCSchema update HOT 1
- Runtime Type check bug in utils.py HOT 6
- Rename functions in `iodata.formats` submodules (?)
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