Metadata-Version: 2.2
Name: qeview
Version: 1.0.3
Summary: Quantum Espresso Analysis and Visualization Tool 
Home-page: https://github.com/EgorcaA/QEView
Download-URL: https://github.com/EgorcaA/QEView/archive/main.zip
Author: EgorcaA
Author-email: agapov.em@phystech.edu
License: MIT License, see LICENSE file
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: End Users/Desktop
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: Implementation :: PyPy
Classifier: Programming Language :: Python :: Implementation :: CPython
Description-Content-Type: text/markdown
License-File: LICENCE.txt
Requires-Dist: qeschema
Requires-Dist: tqdm
Requires-Dist: matplotlib
Requires-Dist: numpy
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: download-url
Dynamic: home-page
Dynamic: license
Dynamic: requires-dist
Dynamic: summary

<!-- ABOUT THE PROJECT -->
## About The Project

This tool is designed to help you analyze and visualize the results obtained from Quantum Espresso simulations (Band structure, density of states DOS, pDOS) and Wannier projection using wannier90. It simplifies the process of interpreting complex data, remaining accessibly simple to adjust the code for your needs. 

The package can proceed both 2D and 3D ferromagnetic(FM) and paramagnetic(PM) cases.

Features:
* *Visualization*: Generate clear and informative visualizations to better understand your simulation results.
* *Ready-to-use visualization methods*: Simple and intuitive interface for efficient workflow.
* Wannier90 hamiltonian loading for BS interpolation and plotting

There are only 2 files to examine!!! and the idea is to modify them for your personal needs fast. 
Use `examples` to get started.

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### Prerequisites

* qeschema
  ```sh
  pip install qeschema
  ```
* numpy, pickle, matplotlib, plotly, tqdm 

<!-- USAGE EXAMPLES -->
## Usage

Define you data document using:
```python
from qeview.qe_analyse_FM import qe_analyse_FM
import qeview.wannier_loader as wnldr 

calc = qe_analyse_FM('./', 'FeCl2')
```
Now you can access basic plots and properties
```python
calc.get_qe_kpathBS()

calc.plot_FullDOS(efrom=-10, eto=10)
calc.plot_pDOS('1', efrom=-10, eto=10, yfrom=-10)
calc.plot_BS(efrom=-5, eto=5)
  ```

<img src="pics/spinDOS.png" alt="spinDOS_pic" width="200"/>
<img src="pics/spinBS.png" alt="spinBS_pic" width="200"/>
<img src="pics/interpolated_bs.png" alt="interpolated_bs" width="200"/>
<img src="pics/pDOS.png" alt="pDOS" width="200"/>

and also plot 2D fermi surfaces

<img src="pics/2D_band_plot.png" alt="2D_band_plot" width="400"/>

and 3D fermi surfaces

<img src="pics/3D_band_plot.png" alt="3D_band_plot" width="400"/>


<!-- CONTACT -->
## Contact

Egor Agapov -  agapov.em@phystech.edu
Project Link: [https://github.com/EgorcaA/qe_helper](https://github.com/EgorcaA/qe_helper)
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