# ipyvasp
An successor of [pivotpy](https://github.com/massgh/pivotpy) for 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 .
```
## 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!
More coming soon!
Raw data
{
"_id": null,
"home_page": "https://github.com/massgh/ipyvasp",
"name": "ipyvasp",
"maintainer": "",
"docs_url": null,
"requires_python": ">=3.8",
"maintainer_email": "",
"keywords": "Jupyter,Widgets,IPython,VASP,DFT",
"author": "Abdul Saboor",
"author_email": "mass_qau@outlook.com",
"download_url": "https://files.pythonhosted.org/packages/cf/f3/da4a568b0ec6da261cad333725976192695d1a8986fe8a455c03e0df0a42/ipyvasp-0.7.8.tar.gz",
"platform": null,
"description": "\r\n# ipyvasp\r\n\r\nAn successor of [pivotpy](https://github.com/massgh/pivotpy) for 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## 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\nMore coming soon!\r\n\r\n\r\n",
"bugtrack_url": null,
"license": "MIT",
"summary": "A processing tool for VASP DFT input/output processing in Jupyter Notebook.",
"version": "0.7.8",
"project_urls": {
"Bug Tracker": "https://github.com/massgh/ipyvasp/issues",
"Homepage": "https://github.com/massgh/ipyvasp"
},
"split_keywords": [
"jupyter",
"widgets",
"ipython",
"vasp",
"dft"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "6d7453d6d166c6d58464bf2d77931d4e489a5e4ebc60e64682b00f2f7e9c321d",
"md5": "59ce02de313941e64f00fcdbbe06ea66",
"sha256": "91d039a3cac8ced433925035ca28141dccaba450bcc5afcbbc72192157e148e3"
},
"downloads": -1,
"filename": "ipyvasp-0.7.8-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "59ce02de313941e64f00fcdbbe06ea66",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": ">=3.8",
"size": 130778,
"upload_time": "2023-09-19T23:54:29",
"upload_time_iso_8601": "2023-09-19T23:54:29.118916Z",
"url": "https://files.pythonhosted.org/packages/6d/74/53d6d166c6d58464bf2d77931d4e489a5e4ebc60e64682b00f2f7e9c321d/ipyvasp-0.7.8-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "cff3da4a568b0ec6da261cad333725976192695d1a8986fe8a455c03e0df0a42",
"md5": "fe30c0f1799f525dbfc9c64dc5af1d37",
"sha256": "e0a14c3b43b0b144078bf522b4d80ed5e81ffb5aa6c31db5aab0ed6f1cef0f76"
},
"downloads": -1,
"filename": "ipyvasp-0.7.8.tar.gz",
"has_sig": false,
"md5_digest": "fe30c0f1799f525dbfc9c64dc5af1d37",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.8",
"size": 117767,
"upload_time": "2023-09-19T23:54:30",
"upload_time_iso_8601": "2023-09-19T23:54:30.702082Z",
"url": "https://files.pythonhosted.org/packages/cf/f3/da4a568b0ec6da261cad333725976192695d1a8986fe8a455c03e0df0a42/ipyvasp-0.7.8.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-09-19 23:54:30",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "massgh",
"github_project": "ipyvasp",
"travis_ci": false,
"coveralls": false,
"github_actions": false,
"requirements": [],
"lcname": "ipyvasp"
}
JSON
