Comments (1)
Yes, most definitely. It would be good to have a separate section with more elaborate examples, while keeping the "Getting Started" is kept short and simple.
While doing this, it could be good to address #210 too. Executing the more elaborate examples int the unit tests would guarantee the examples keep working. (This also implies the necessary input files are present to run the examples, which would also be helpful.)
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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
- 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
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- Switch to more modern project structure with GitHub Actions HOT 5
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