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Merge branch 'JaGeo:main' into update_featurizers
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naik-aakash authored Sep 16, 2024
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# Summary
The LOBSTER [@deringer2011crystal;@maintz2013analytic;@maintz2016lobster;@nelson2020lobster] software aids in extracting quantum-chemical bonding information from materials by projecting the
plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. [LobsterEnv](https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/lobster/lobsterenv.py),
plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. [LobsterEnv](https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/lobster/lobsterenv.py),
a module implemented in pymatgen [@ong2013python] by some of the authors of this package, facilitates the use of quantum-chemical bonding
information obtained from LOBSTER calculations to identify neighbors and coordination environments. _LobsterPy_ is a Python package that offers a set of convenient tools
to further analyze and summarize the LobsterEnv outputs in the form of JSONs that are easy to interpret and process. These tools enable the
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