Comments (1)
I've looked further into this and it seems that deepdiff is too limited for compare_mols
. I'm going to close this.
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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
- JSON QCSchema update HOT 1
- Runtime Type check bug in utils.py HOT 6
- Rename functions in `iodata.formats` submodules (?)
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