## PyProcar

PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations. PyProcar provides a set of functions that manage data obtained from the PROCAR format. Basically, the PROCAR format is a projection of the Kohn-Sham states over atomic orbitals. That projection is performed to every k-point in the considered mesh, every energy band and every atom. PyProcar is capable of performing a multitude of tasks including plotting plain and spin/atom/orbital projected band structures and Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding bands of a super cell, comparing band structures from multiple DFT calculations, plotting partial density of states and generating a k-path for a given crystal structure.

Currently supports:

- VASP
- Elk
- Quantum Espresso
- Abinit
- Lobster

## Developers

Francisco MuĂ±oz

Aldo Romero

Sobhit Singh

Uthpala Herath

Pedram Tavadze

Eric Bousquet

Xu He

Reese Boucher

Logan Lang

Freddy Farah

## Dependencies

matplotlib

numpy

scipy

seekpath

ase

scikit-image

pychemia

pyvista

## Installation

with pip:

```
pip install pyprocar
```

with conda:

```
conda install -c conda-forge pyprocar
```

## Usage

Typical use is as follows

```
import pyprocar
pyprocar.bandsplot('PROCAR',outcar='OUTCAR',mode='plain',code='vasp')
```

Refer to the documentation for further details.

Stand-alone mode:

```
procar.py -h
```

will bring a help menu.