CP2KDATA

Python Package to postprocess cp2k data.

including cube file, pdos file, output file

• CP2KDATA
  • Installation
  • Processing Output File
    • Basick Usage
    • Processing ENERGY and FORCE Calculation
    • Processing GEOMETRY OPTIMIZATION Calculation
    • Error Handing
  • Processing Cube File
  • Processing PDOS File
    • Processing Single PDOS File
    • Quickplot of PDOS Files in Single Point Energy Calculation

Installation

pip install .

Processing Output File

Basick Usage

from cp2kdata.output import Cp2kOutput
cp2k_output_file = "output_energy_force"
cp2koutput=Cp2kOutput(cp2k_output_file)
# show the brief summary on stdout
print(cp2koutput)

Cp2k Output Summary

--------------------------------------

Cp2k Version       : 6.1

Run Type           : ENERGY_FORCE

Atom Numbers       : 30

Frame Numbers      : 1

Force in Output    : Yes

Stress in Output   : Yes

Element List       : Fe1  Fe2  O    

Element Numb       : 6    6    18   
--------------------------------------

Processing ENERGY and FORCE Calculation

from cp2kdata.output import Cp2kOutput
cp2k_output_file = "output_energy_force"
cp2koutput=Cp2kOutput(cp2k_output_file)
# get the version of cp2k
print(cp2koutput.get_version_string())
# get the run type
print(cp2koutput.get_run_type())
# symbols with true element
print(cp2koutput.get_chemical_symbols())
# symbols with your set in input
print(cp2koutput.get_chemical_symbols_fake())

Processing GEOMETRY OPTIMIZATION Calculation

from cp2kdata.output import Cp2kOutput
cp2k_output_file = "output_geo_opt"
cp2koutput=Cp2kOutput(cp2k_output_file)
# get the version of cp2k
print(cp2koutput.get_version_string())
# get the run type
print(cp2koutput.get_run_type())
# get potential energy
print(cp2koutput.get_energies_list())
# get initial coordinates
print(cp2koutput.get_init_atomic_coordinates())
# symbols with true element
print(cp2koutput.get_chemical_symbols())
# symbols with your set in input
print(cp2koutput.get_chemical_symbols_fake())
# get the geometry optimization information
print(cp2koutput.get_geo_opt_info())
# quick plot of geometry optimization information 
cp2koutput.get_geo_opt_info_plot()

Error Handing

if cp2k output contains exceed execution time, the Cp2kOutput class won't read it. Instead, to ignore the error, set 'ignore_error=True'

cp2k_output_file = "output_geo_opt"
cp2koutput=Cp2kOutput(cp2k_output_file, ignore_error=True)

Processing Cube File

from cp2kdata.cube import Cp2kCube
cube_file = "xxx.cube"
mycube = Cp2kCube(cube_file)
# get Planar average data
mycube.get_pav(axis="z")
# quick plot
mycube.quick_plot(axis="z", interpolate=False, output_dir="./")

Processing PDOS File

Processing Single PDOS File

from cp2kdata.pdos import Pdos
dosfile = "Universality-ALPHA_k2-1_50.pdos"
mypdos = Pdos(dosfile)
dos, ener = mypdos.get_dos()

Quickplot of PDOS Files in Single Point Energy Calculation

from cp2kdata.pdos import quick_plot_uks, quick_plot_rks
Calculation_dir = "./"
# if uks calculation use this
quick_plot_uks(Calculation_dir)
# if rks calculation use this 
quick_plot_rks(Calculation_dir)