Tutorials to use pymatgen for post processing cp2k output files and generating input files
- Contains snippets to convert cp2k cube files to pymatgen volume object .
- Different functions like planar average of pymatgen used and bencmarked with cubecruncher
- 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)
- 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
- 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
- using different pymatgen modules to generate disordered structures , slabs etc