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: 1.0.3
Coverage Report
File | Stmts | Miss | Cover | Missing |
---|---|---|---|---|
main/BondOrderProcessing/bond_order_processing | ||||
calculations.py | 344 | 11 | 97% | 40, 44, 163, 309, 474, 487, 637, 639–640, 677–678 |
input_data.py | 396 | 46 | 88% | 82–94, 116–149, 179–183, 219, 228–232, 285, 298–299, 354–358, 402–413, 450–451, 457, 471, 478, 635, 642, 680, 705, 728, 777, 887 |
TOTAL | 740 | 57 | 92% |
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
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