Metadata-Version: 2.1
Name: bond-order-processing
Version: 1.0.3
Summary: Process Mayer bond orders from ab inito calculations.
Author-email: Paweł Goj <pawel.goj5@gmail.com>
Keywords: packaging,dependency,infer,pyproject.toml
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt

![Logo](https://pawelgoj.github.io/pyMayCoor/Logo-pyMayCoor.png)

## The current library allows you to process Mayer bond orders from the CPMD output file

Library version: 1.0.3

<!-- Pytest Coverage Comment:Begin -->
<a href="https://github.com/pawelgoj/pyMayCoor/blob/main/README.md"><img alt="Coverage" src="https://img.shields.io/badge/Coverage-92%25-brightgreen.svg" /></a><details><summary>Coverage Report </summary><table><tr><th>File</th><th>Stmts</th><th>Miss</th><th>Cover</th><th>Missing</th></tr><tbody><tr><td colspan="5"><b>main/BondOrderProcessing/bond_order_processing</b></td></tr><tr><td>&nbsp; &nbsp;<a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py">calculations.py</a></td><td>344</td><td>11</td><td>97%</td><td><a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L40">40</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L44">44</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L163">163</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L309">309</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L474">474</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L487">487</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L637">637</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L639-L640">639&ndash;640</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/calculations.py#L677-L678">677&ndash;678</a></td></tr><tr><td>&nbsp; &nbsp;<a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py">input_data.py</a></td><td>396</td><td>46</td><td>88%</td><td><a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L82-L94">82&ndash;94</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L116-L149">116&ndash;149</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L179-L183">179&ndash;183</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L219">219</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L228-L232">228&ndash;232</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L285">285</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L298-L299">298&ndash;299</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L354-L358">354&ndash;358</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L402-L413">402&ndash;413</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L450-L451">450&ndash;451</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L457">457</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L471">471</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L478">478</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L635">635</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L642">642</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L680">680</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L705">705</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L728">728</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L777">777</a>, <a href="https://github.com/pawelgoj/pyMayCoor/blob/main/main/BondOrderProcessing/bond_order_processing/input_data.py#L887">887</a></td></tr><tr><td><b>TOTAL</b></td><td><b>740</b></td><td><b>57</b></td><td><b>92%</b></td><td>&nbsp;</td></tr></tbody></table></details>
<!-- Pytest Coverage Comment:End -->

### Links

- [Documentation page](https://pawelgoj.github.io/pyMayCoor/bond_order_processing)
- [Git repository](https://github.com/pawelgoj/pyMayCoor/tree/pypi/main/BondOrderProcessing)
- 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

