Metadata-Version: 2.1
Name: rescupybs
Version: 0.1.1.3
Summary: Band structure plot and wavefunction export from rescuplus *.json and *.h5 file.
Home-page: https://github.com/lkccrr/rescupybs
Author: kan
Author-email: luo_kan+pypi@outlook.com
License: MIT
Keywords: DFT rescuplus band plot wavefunction
Platform: Unix
Platform: Windows
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: numpy >=1.22.0
Requires-Dist: matplotlib >=3.4.0
Requires-Dist: pint >=0.10

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### rescupybs

The <b style="color:green;"><i>rescupybs</b></i> is used for band structure plotting or isosurface file exporting from ***rescuplus*** calculation result <b style="color:darkred;"><i>\*.json</b></i> and <b style="color:darkred;"><i>\*.h5</b></i> files. The code will provide two scripts, <b style="color:blue;"><i>rescubs</b></i> for band structure plotting using ***rescuplus*** <b style="color:darkred;"><i>\*.json</b></i> or <b style="color:darkred;"><i>\*.dat</b></i> files, and <b style="color:blue;"><i>rescuiso</b></i> for isosurface file exporting in ***VESTA*** format from <b style="color:darkred;"><i>\*.json</b></i> and <b style="color:darkred;"><i>\*.h5</b></i> files.
***
<b style="color:blue;"><i>rescubs</b></i>
* To execute <b style="color:blue;"><i>rescubs</b></i> <b style="color:red;"><i>\-h</b></i> for the parameters to use.
* Example:
```bash
rescubs -h
rescubs -i nano_bs_out_bs.dat -o band.png -l g m k g
rescubs -b -l g m k g -y -1.2 1.2
```
***
<b style="color:blue;"><i>rescuiso</b></i>
* To execute <b style="color:blue;"><i>rescuiso</b></i> <b style="color:red;"><i>\-h</b></i> for the parameters to use.
* Example:
```bash
rescuiso -h
rescuiso -i nano_wvf_out.json -k 1 4 -b 0 3
```
 
