rescupybs


Namerescupybs JSON
Version 0.1.1.3 PyPI version JSON
download
home_pagehttps://github.com/lkccrr/rescupybs
SummaryBand structure plot and wavefunction export from rescuplus *.json and *.h5 file.
upload_time2024-03-10 05:52:22
maintainer
docs_urlNone
authorkan
requires_python>=3.8
licenseMIT
keywords dft rescuplus band plot wavefunction
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            [![rescupybs](https://img.shields.io/pypi/v/rescupybs?style=flat-square)](https://pypi.org/project/rescupybs/)
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[![rescupybs](https://img.shields.io/github/last-commit/lkccrr/rescupybs?style=flat-square)](https://github.com/lkccrr/rescupybs)
[![rescupybs](https://img.shields.io/github/release-date/lkccrr/rescupybs?style=flat-square)](https://github.com/lkccrr/rescupybs)

### 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
```
 

            

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kan
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