Comments (2)
PaulWAyers
commented on August 17, 2024
I'm not sure. *.molden files are a bit of a strange beast, but it could be tested. @tovrstra is the person who spearheaded the (rather good) ability of IOData to handle a wide variety of *.molden files, so I'd ask him. He's right next door, after all....
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tovrstra
commented on August 17, 2024
That depends on PySCF. It would not be the first program to generate broken Molden files. Whenever you load a Molden file with IOData, the normalization of the orbitals is tested to make sure the data are somewhat sensible. It is not a perfect test, but it prevents most of the common issues.
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Related Issues (20)
- 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
- 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
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