Cp2k_to_pymatgen

Tutorials to use pymatgen for post processing cp2k output files and generating input files

Cube parsing

• Contains snippets to convert cp2k cube files to pymatgen volume object .
• Different functions like planar average of pymatgen used and bencmarked with cubecruncher

Output parsing

• convert the cp2k output file to pymatgen.io.cp2k.output
• The class can be used to parse different information like energy,force and structures(initial and relaxed)

DOS parsing

• parse the dos from cp2k output file to pymatgen dos object
• all the functionalies like plotting and different parameters can be obtained from this class

Bandstructure parsing

• get the bandstructure information and pass it to pymatgen BS object all the functionalies like plotting and different parameters can be obtained from this class

Structure analysis

• using different pymatgen modules to generate disordered structures , slabs etc