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.