Quickstart

import numpy as np
import matplotlib.pyplot as plt

import ipyvasp as ipv

Transform POSCAR

Let’s create some dummy POSCAR.

poscar = ipv.POSCAR.new(
    [[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]],
    {"Ga": [[0.0, 0.0, 0.0]],"As": [[0.25, 0.25, 0.25]]},

    scale = 5
)

poscar.write("POSCAR",overwrite=True) # need it later

site_kws = dict(alpha=1)
ax1, ax2, ax3 = ipv.get_axes((8,3),ncols=3, axes_3d=[0,1,2])

poscar.splot_lattice( ax = ax1, fill = False,label='original',
    site_kws=site_kws)

_ = poscar.transform(lambda a,b,c: (b+c-a, a+c-b, a+b-c)).transpose([1,2,0]) # bring a1 to x
print(poscar.last.data.metadata.TM)
poscar.last.splot_lattice( # .last points to last created POSCAR in transform
    ax=ax2, fill = False, color='red', label='transformed',
    site_kws=site_kws
)
poscar.last.splot_plane([1,1,0],1/2,ax=ax2)

poscar.transform(lambda a,b,c: (a-c,b-c,a+b+c)
).set_zdir([0,0,1]).splot_lattice(ax=ax3,color='red')

print(poscar.last.data.metadata.TM)
ax1.view_init(azim=-25, elev=15)
ax2.view_init(azim=-35, elev=15)

[[0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
[[ 0.66666667 -0.33333333  0.33333333]
 [-0.33333333  0.66666667  0.33333333]
 [-0.33333333 -0.33333333  0.33333333]]

poscar.splot_bz(fill = True,color='skyblue', vectors=None,lw=0.1).set_axis_off()
ax = poscar.splot_kpath([(0,0,0), (1/4,1/2,-1/4), (0.5,0.5,0), (0,0,0), (0,0.5,0)],
    labels = ['Γ', 'K', 'X', 'Γ', 'L'], fmt_label=lambda lab: lab+'\n')
ax.view_init(azim=55, elev=25)

fig = poscar.iplot_bz(color='blue')
ipv.iplot2html(fig)

K-Path

We can interplate kpath based on current POSCAR, it gives correct distance between points.

poscar.get_kpath([
    (0,0,0,'Γ'),
    (1/4,1/2,-1/4,'K'),
    (0.5,0.5,0,'X'),
    (0,0,0,'Γ'),
    (0,0.5,0,'L')
    ], n=8)

Automatically generated using ipyvasp for HSK-PATH 0:Γ, 4:K, 5:X, 9:Γ, 12:L
        13
Reciprocal Lattice
    0.0000000000    0.0000000000    0.0000000000    0.076923
    0.0625000000    0.1250000000   -0.0625000000    0.076923
    0.1250000000    0.2500000000   -0.1250000000    0.076923
    0.1875000000    0.3750000000   -0.1875000000    0.076923
    0.2500000000    0.5000000000   -0.2500000000    0.076923
    0.5000000000    0.5000000000    0.0000000000    0.076923
    0.3750000000    0.3750000000    0.0000000000    0.076923
    0.2500000000    0.2500000000    0.0000000000    0.076923
    0.1250000000    0.1250000000    0.0000000000    0.076923
    0.0000000000    0.0000000000    0.0000000000    0.076923
    0.0000000000    0.1666666667    0.0000000000    0.076923
    0.0000000000    0.3333333333    0.0000000000    0.076923
    0.0000000000    0.5000000000    0.0000000000    0.076923

poscar.get_kmesh(2,2,2, weight=0)

Generated uniform mesh using ipyvasp, GRID-SHAPE = [2,2,2]
        8
Reciprocal
    0.0000000000    0.0000000000    0.0000000000    0.000000
    1.0000000000    0.0000000000    0.0000000000    0.000000
    0.0000000000    1.0000000000    0.0000000000    0.000000
    1.0000000000    1.0000000000    0.0000000000    0.000000
    0.0000000000    0.0000000000    1.0000000000    0.000000
    1.0000000000    0.0000000000    1.0000000000    0.000000
    0.0000000000    1.0000000000    1.0000000000    0.000000
    1.0000000000    1.0000000000    1.0000000000    0.000000

view = poscar.view_weas(colors={'Ga':'red','As':'blue'})
view

If you are not seeing interactive widget above, don’t worry! We’ve got you covered with a screenshot below:

view.download_image('weas.png')

Live View of POSCAR Operations

Batch analysis using Files class.

files = ipv.Files('.')
files

Files(
  WindowsPath('POSCAR'),
  WindowsPath('quickstart.ipynb'),
  WindowsPath('weas.png')
) 3 items

files.summarize(lambda path: {'end': path.parts[-1]})

	end	FILE
0	POSCAR	POSCAR
1	quickstart.ipynb	quickstart.ipynb
2	weas.png	weas.png

files.map(lambda p: p.suffix,to_df=True)

	0	1
0	POSCAR
1	quickstart.ipynb	.ipynb
2	weas.png	.png

files.interactive(lambda file: print(file))

files.filtered('py')

Files(
  WindowsPath('quickstart.ipynb')
) 1 items

Example: View Lattice and BZ side by side

import plotly.graph_objects as go
import ipyvasp as ipv
fs = ipv.Files('.','POSCAR')

@fs.interact(fig1 = go.FigureWidget(), fig2 = go.FigureWidget(),
    post_init = lambda dash: dash.set_layout(
        left_sidebar = ('file', 'fig2'),
        center = ('fig1',),
        pane_widths = [2,3,0],
    )
)
def view(file, fig1, fig2):
    pos = ipv.POSCAR(file)
    ipv.iplot2widget(pos.iplot_bz(), fig_widget=fig2)
    ipv.iplot2widget(pos.iplot_lattice(), fig_widget=fig1)