Metadata-Version: 2.3
Name: vbelt
Version: 0.8.2
Summary: The VASP user's tool belt.
Project-URL: Homepage, https://git.sr.ht/~lattay/vbelt
Author-email: Théo Cavignac <theo.cavignac@gmail.com>
License: EUPL-1.2
Classifier: Environment :: Console
Classifier: Programming Language :: Python :: 3.7
Requires-Dist: numpy>=1.16
Provides-Extra: gencalc
Requires-Dist: ase>=3.22; extra == 'gencalc'
Requires-Dist: chevron>=0.14.0; extra == 'gencalc'
Requires-Dist: tc-pysh>=0.2.0; extra == 'gencalc'
Provides-Extra: symmetry
Requires-Dist: pymatgen; extra == 'symmetry'
Description-Content-Type: text/markdown

# 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
- `ckcoherence`: check a series of criterions to check that the computation is sane
- `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`.
