Related Issues (20)
- Add CIF load_one HOT 2
- Add separate, more detailed section for the Input Writer? HOT 1
- Clarifications and documentation improvements in `iodata.basis`
- Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
- Decontraction of basis sets
- General utility for converting between two basis sets HOT 1
- 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'
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