bond-order-processing 1.1.2

Process Mayer bond orders from ab inito calculations.

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)