ipyvasp 1.0.0

A processing tool for VASP DFT input/output processing in Jupyter Notebook.

IPyVASP

An VASP-based DFT pre and post processing tool.

Install

Currently the package is being built and not stable. If you want to use development version, install this way:(recommended to install in a virtual environment)

git clone https://github.com/massgh/ipyvasp.git
cd ipyvasp
pip install -e .

Documentataion

• Latest at Github Pages
• Read the Docs

Showcase Examples

Plot 2D BZ layer on top of 3D!

import ipyvasp as ipv
pos =  ipv.POSCAR('FCC POSACR FILE').set_zdir([1,1,1])
ax = pos.splot_bz(vectors = None,color='skyblue',lw=0.2,alpha=0.2,fill=True)

kpts = [[0,-1/2,0],[0,0,0]]
pos.splot_kpath(kpts,labels=[str(k) for k in kpts],zorder=-1) # At 3D BZ

pos2 = pos.transform(lambda a,b,c: (a-c, b-c, a+b+c)) # 111 plane
pos2.splot_bz('xy',ax=ax,zoffset=0.15,vectors=None,color='navy')

kp2 = pos.bz.map_kpoints(pos2.bz, kpts)
pos2.splot_kpath(kp2,labels=[str(k) for k in kp2.round(1).tolist()],color='navy',fmt_label=lambda lab: (lab+'\n', dict(va='center',color='navy')),zorder=3) 

ax.set_axis_off()

Interactively select bandstructure path by clicking on high symmetry points on plot!

Apply operations on POSCAR and simultaneously view using plotly's FigureWidget in Jupyterlab side by side.

More coming soon! You can test these examples on .