The VASP user's tool belt.
Project description
vbelt
About
vbelt is a library and a collection of scripts to manipulate VASP output files.
Script
Available scripts:
chgsum
: combine two CHGCARchgx
: extract channels from CHGCARckconv
: check a single-point computation convergedckend
: check the computation ended normallyckforces
: check the forces are converged in an optimization calculationckcoherence
: check a series of criterions to check that the computation is sanejobtool
: precompute and predict some infos on a jobposcartool
: manipulate POSCAR filestermdos
: 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 CHGCARforces
: extract forces from OUTCARgencalc
: facilities to generate input filesincar
: parse INCARjobtool
: facilities to predict some job characteristicsoutcar
: parse some informations from OUTCARposcar
: read and write POSCARpotcar
: 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
.
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