# IPyVASP
[](https://doi.org/10.5281/zenodo.15482350)
[](https://mybinder.org/v2/gh/asaboor-gh/ipyvasp/HEAD?urlpath=%2Fdoc%2Ftree%2Fdocs%2Fsource%2Fnotebooks%2Fquickstart.ipynb)
[](https://pepy.tech/projects/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](https://asaboor-gh.github.io/ipyvasp/)
- [Read the Docs](https://ipyvasp.readthedocs.io/)
## Showcase Examples
Plot 2D BZ layer on top of 3D!
```python
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 [](https://mybinder.org/v2/gh/asaboor-gh/ipyvasp/HEAD?urlpath=%2Fdoc%2Ftree%2Fdocs%2Fsource%2Fnotebooks%2Fquickstart.ipynb).
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"description": "\r\n# IPyVASP\r\n\r\n[](https://doi.org/10.5281/zenodo.15482350)\r\n[](https://mybinder.org/v2/gh/asaboor-gh/ipyvasp/HEAD?urlpath=%2Fdoc%2Ftree%2Fdocs%2Fsource%2Fnotebooks%2Fquickstart.ipynb)\r\n[](https://pepy.tech/projects/ipyvasp)\r\n\r\nAn VASP-based DFT pre and post processing tool.\r\n\r\n## Install\r\nCurrently 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)\r\n```\r\ngit clone https://github.com/massgh/ipyvasp.git\r\ncd ipyvasp\r\npip install -e .\r\n```\r\n\r\n## Documentataion\r\n- [Latest at Github Pages](https://asaboor-gh.github.io/ipyvasp/) \r\n- [Read the Docs](https://ipyvasp.readthedocs.io/)\r\n\r\n## Showcase Examples\r\nPlot 2D BZ layer on top of 3D!\r\n\r\n```python\r\nimport ipyvasp as ipv\r\npos = ipv.POSCAR('FCC POSACR FILE').set_zdir([1,1,1])\r\nax = pos.splot_bz(vectors = None,color='skyblue',lw=0.2,alpha=0.2,fill=True)\r\n\r\nkpts = [[0,-1/2,0],[0,0,0]]\r\npos.splot_kpath(kpts,labels=[str(k) for k in kpts],zorder=-1) # At 3D BZ\r\n\r\npos2 = pos.transform(lambda a,b,c: (a-c, b-c, a+b+c)) # 111 plane\r\npos2.splot_bz('xy',ax=ax,zoffset=0.15,vectors=None,color='navy')\r\n\r\nkp2 = pos.bz.map_kpoints(pos2.bz, kpts)\r\npos2.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) \r\n\r\nax.set_axis_off()\r\n```\r\n\r\n\r\n\r\nInteractively select bandstructure path by clicking on high symmetry points on plot!\r\n\r\n\r\n\r\nApply operations on POSCAR and simultaneously view using plotly's `FigureWidget` in Jupyterlab side by side.\r\n\r\n\r\n\r\n\r\nMore coming soon! You can test these examples on [](https://mybinder.org/v2/gh/asaboor-gh/ipyvasp/HEAD?urlpath=%2Fdoc%2Ftree%2Fdocs%2Fsource%2Fnotebooks%2Fquickstart.ipynb).\r\n\r\n\r\n",
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