import os, pivotpy as pp
os.chdir('E:/Research/graphene_example/ISPIN_1/bands')
xml_data=pp.read_asxml()
vr=pp.export_vasprun(elim=[-5,5])
vr

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Data(
    sys_info = Data(
        SYSTEM = C2
        NION = 2
        NELECT = 8
        TypeION = 1
        ElemName = ['C']
        E_Fermi = -3.3501
        fields = ['s', 'py', 'pz', 'px', 'dxy', 'dyz', 'dz2', 'dxz', 'x2-y2']
        incar = Data(
            SYSTEM = C2
            PREC = high
            ALGO = N
            LSORBIT = T
            NELMIN = 7
            ISMEAR = 0
            SIGMA = 0.10000000
            LORBIT = 11
            GGA = PS
        )
        ElemIndex = [0, 2]
        ISPIN = 1
    )
    dim_info = Data(
        kpoints = (NKPTS,3)
        kpath = (NKPTS,1)
        bands = ⇅(NKPTS,NBANDS)
        dos = ⇅(grid_size,3)
        pro_dos = ⇅(NION,grid_size,en+pro_fields)
        pro_bands = ⇅(NION,NKPTS,NBANDS,pro_fields)
    )
    kpoints = 
   
    
    kpath = 
    
     
    bands = Data(
        E_Fermi = -3.3501
        ISPIN = 1
        NBANDS = 21
        evals = 
     
      
        indices = range(1, 22)
    )
    tdos = Data(
        E_Fermi = -3.3501
        ISPIN = 1
        tdos = 
      
       
    )
    pro_bands = Data(
        labels = ['s', 'py', 'pz', 'px', 'dxy', 'dyz', 'dz2', 'dxz', 'x2-y2']
        pros = 
       
         ) pro_dos = Data( labels = ['s', 'py', 'pz', 'px', 'dxy', 'dyz', 'dz2', 'dxz', 'x2-y2'] pros = 
        
          ) poscar = Data( SYSTEM = C2 volume = 105.49324928 basis = 
         
           rec_basis = 
          
            positions = 
           
             labels = ['C 1', 'C 2'] unique = Data( C = range(0, 2) ) ) ) 
           
          
         
        
       
      
     
    
   

#collapse_input
import pivotpy as pp, numpy as np 
import matplotlib.pyplot as plt 
vr1=pp.export_vasprun('E:/Research/graphene_example/ISPIN_2/bands/vasprun.xml')
vr2=pp.export_vasprun('E:/Research/graphene_example/ISPIN_2/dos/vasprun.xml')
axs=pp.init_figure(ncols=3,widths=[2,1,2.2],sharey=True,wspace=0.05,figsize=(8,2.6))
elements=[0,[0],[0,1]]
orbs=[[0],[1],[2,3]]
labels=['s','$p_z$','$(p_x+p_y)$']
ti_cks=dict(ktick_inds=[0,30,60,-1],ktick_vals=['Γ','M','K','Γ'])
args_dict=dict(elements=elements,orbs=orbs,labels=labels,elim=[-20,15])
pp.splot_bands(path_evr=vr1,ax=axs[0],**ti_cks,elim=[-20,15])
pp.splot_rgb_lines(path_evr=vr1,ax=axs[2],**args_dict,**ti_cks,colorbar=True,)
pp.splot_dos_lines(path_evr=vr2,ax=axs[1],vertical=True,spin='both',include_dos='pdos',**args_dict,legend_kwargs={'ncol': 3},colormap='RGB_m')
pp.color_wheel(axs[2],xy=(0.7,1.15),scale=0.2,labels=[l+'$^{⇅}$' for l in labels])
pp._show() 

�[0;92m elements[0] = 0 is converted to range(0, 2) which picks all ions of 'C'.To just pick one ion at this index, wrap it in brackets [].�[00m


E:\Research\pivotpy\pivotpy\s_plots.py:457: MatplotlibDeprecationWarning:

shading='flat' when X and Y have the same dimensions as C is deprecated since 3.3.  Either specify the corners of the quadrilaterals with X and Y, or pass shading='auto', 'nearest' or 'gouraud', or set rcParams['pcolor.shading'].  This will become an error two minor releases later.

args_dict['labels'] = ['s','p_z','p_x+p_y']
fig1 = pp.iplot_rgb_lines(vr1,**args_dict)
#pp.iplot2html(fig1) #Do inside Google Colab, fig1 inside Jupyter
from IPython.display import Markdown
Markdown("[See Interactive Plot](https://massgh.github.io/InteractiveHTMLs/iGraphene.html)")

import pivotpy as pp 
pp.splot_bz([[1,0,0],[0,1,0],[0,0,1]],color=(1,1,1,0.2),light_from=(0.5,0,2),colormap='RGB').set_axis_off()
#pp.iplot2html(fig2) #Do inside Google Colab, fig1 inside Jupyter
from IPython.display import Markdown
Markdown("[See Interactive BZ Plot](https://massgh.github.io/InteractiveHTMLs/BZ.html)")

#nbdev_collapse_input
import matplotlib.pyplot as plt
import pivotpy as pp 
plt.style.use('bmh')
vr1=pp.export_vasprun('E:/Research/graphene_example/ISPIN_1/bands/vasprun.xml')
shift_kpath=vr1.kpath[-1] # Add last point from first export in second one.
vr2=pp.export_vasprun('E:/Research/graphene_example/ISPIN_2/bands/vasprun.xml',shift_kpath=shift_kpath,try_pwsh=False)
last_k=vr2.kpath[-1]
axs=pp.init_figure(figsize=(5,2.6))
K_all=[*vr1.kpath,*vr2.kpath] # Merge kpath for ticks
kticks=[K_all[i] for i in [0,30,60,90,120,150,-1]]
ti_cks=dict(xticks=kticks,xt_labels=['Γ','M','K','Γ','M','K','Γ'])
pp.splot_bands(path_evr=vr1,ax=axs)
pp.splot_bands(path_evr=vr2,ax=axs,txt='Graphene(Left: ISPIN=1, Right: ISPIN=2)',ctxt='m')
pp.modify_axes(ax=axs,xlim=[0,last_k],ylim=[-10,10],**ti_cks)

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#collapse_input
import pivotpy as pp
plt.style.use('ggplot')
k=vr1.kpath
ef=vr1.bands.E_Fermi
evals=vr1.bands.evals-ef
#Let's interpolate our graph to see effect. It is useful for colored graphs.
knew,enew=pp.interpolate_data(x=k,y=evals,n=10,k=3)
plot=plt.plot(k,evals,'m',lw=5,label='real data')
plot=plt.plot(k,evals,'w',lw=1,label='interpolated',ls='dashed')
pp.add_text(ax=plt.gca(),txts='Graphene')

pp.ps2std(ps_command='(Get-Process)[0..4]')

NPM(K)    PM(M)      WS(M)     CPU(s)      Id  SI ProcessName
------    -----      -----     ------      --  -- -----------
23     7.19       3.71       0.47   18012   1 AcrobatNotificationClient
15     4.05      11.25       0.34   15776   1 AdobeCollabSync
20     6.30      13.31       7.86   15820   1 AdobeCollabSync
15     5.12      12.90       0.00    5424   0 AppHelperCap
23    41.73      48.20       0.52    3800   1 ApplicationFrameHost

from IPython.core.magic import register_line_cell_magic
from IPython import get_ipython
@register_line_cell_magic
def ps(line, cell=None):
    if cell:
        return get_ipython().run_cell_magic('powershell',line,cell)
    else:
        get_ipython().run_cell_magic('powershell','--out posh_output',line)
        return posh_output.splitlines()

from traitlets.config.application import get_config
c = get_config()
c.ScriptMagics.script_magics = ['powershell']
c.ScriptMagics.script_paths = {
    'powershell' : 'powershell.exe -noprofile -command -',
    'pwsh': 'pwsh.exe -noprofile -command -'
}

%%ps 
Get-ChildItem 'E:\Research\graphene_example\'

    Directory: E:\Research\graphene_example





Mode                 LastWriteTime         Length Name                                                                        

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

da----        10/31/2020   1:30 PM                ISPIN_1                                                                     

da----          5/9/2020   1:05 PM                ISPIN_2                                                                     

-a----          5/9/2020   1:01 PM          75331 OUTCAR                                                                      

-a----          5/9/2020   1:01 PM         240755 vasprun.xml                                                                 

x = %ps (Get-ChildItem 'E:\Research\graphene_example\').Name
x

['ISPIN_1', 'ISPIN_2', 'OUTCAR', 'vasprun.xml']