Metadata-Version: 2.1
Name: vbelt
Version: 0.1.7
Summary: The VASP user tool belt.
Home-page: https://git.sr.ht/~lattay/vbelt
Author: Théo Cavignac
Author-email: theo.cavignac@gmail.com
License: GPL License
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: GNU General Public License (GPL)
Classifier: Environment :: Console
Description-Content-Type: text/markdown
Provides-Extra: gencalc

# vbelt

## About

vbelt is a library and a collection of scripts to manipulate VASP output files.

## Script

Available scripts:

- `chgsum`: combine two CHGCAR
- `chgx`: extract channels from CHGCAR
- `ckconv`: check a single-point computation converged
- `ckend`: check the computation ended normally
- `ckforces`: check the forces are converged in an optimization calculation
- `jobtool`: precompute and predict some infos on a job
- `poscartool`: manipulate POSCAR files
- `termdos`: plot a DoS in terminal (WIP)

Run the scripts with `--help` to check for subcommands and options.

## Modules

Available modules:

- `charge_utils`: read and manipulate CHGCAR
- `forces`: extract forces from OUTCAR
- `gencalc`: facilities to generate input files
- `incar`: parse INCAR
- `jobtool`: facilities to predict some job characteristics
- `outcar`: parse some informations from OUTCAR
- `poscar`: read and write POSCAR
- `potcar`: parse some informations from POTCAR

## Installation

Most features only requires numpy, however `gencalc` also requires tc-pysh, chevron and ase.

To install all the optional dependencies use `pip install vbelt[gencalc]`.
For a minimal installation `pip install vbelt`.
