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CRYSTALpytools

Usage

In order to use any of the feature available in the package the user need to generate a CRYSTAL object through the crystal_io module. Three classes are available to the user for different use cases:

  1. Crystal_output: To extract informations and generate the object required to plot from any .out file of the CRYSTAL package.

  2. Properties_output: To generate the objects required to plot any of quantities stored in the .DAT and .f25 files generated by the PROPERTIES module.

  3. External_unit: To generate the objects required to plot any of the quantites stored in .DAT and .f25 file generated by CRYSTAL.

from CRYSTALClear.crystal_io import class
#Crystal_output
data = class(file).function(*args,**kwargs)
#Properties_output and External_unit
data = class().functione(file)

Once the object is generated the user can generate the desired plot using the functions in the plot module

import CRYSTALClear.plot as CCplt
CCplt.function(data,*args,**kwargs)

The function will return a matplotlib object that the user can easily modify as any other plot produced with the library.