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
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.
1 maintainer
Metadata
1 maintainer
Release files for ipyvasp 1.2.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ipyvasp-1.2.1.tar.gz | 141.6 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ipyvasp-1.2.1-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 295.5 kB
Release files / ipyvasp-1.2.1.tar.gz
| Download URL | ipyvasp-1.2.1.tar.gz |
|---|---|
| Size | 141.6 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
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twine/6.1.0 CPython/3.9.13
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Release files / ipyvasp-1.2.1-py2.py3-none-any.whl
| Download URL | ipyvasp-1.2.1-py2.py3-none-any.whl |
|---|---|
| Size | 153.8 kB |
| Tags | Python 2 Python 3 |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/6.1.0 CPython/3.9.13
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