Process Mayer bond orders from ab inito calculations.
Project description
The current library allows you to process Mayer bond orders from the CPMD output file
Library version: 1.1.2
Coverage Report
| File | Stmts | Miss | Cover | Missing |
|---|---|---|---|---|
| main/BondOrderProcessing/bond_order_processing | ||||
| calculations.py | 352 | 9 | 97% | 40, 44, 51, 171, 324, 505, 660, 662–663 |
| calculations_for_atoms_lists.py | 166 | 3 | 98% | 84–87 |
| input_data.py | 422 | 53 | 87% | 88–100, 122–155, 185–189, 225, 234–238, 306, 319–320, 379–383, 430–441, 478–479, 485, 500, 507, 664, 671, 709, 738, 742, 765, 772, 818, 826, 872, 878, 892, 943, 955 |
| TOTAL | 941 | 65 | 93% | |
Links
- Documentation page
- Git repository
- More information about CPMD - https://github.com/CPMD-code
You can calculate from Mayer bond orders
- coordinations numbers,
- Qi units,
- Connections between atoms,
- Relation between bond order and length,
- Covalence (The sum of the bond orders of a given atom. This value is close to the valence if atom have only purely covalent bonds)
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