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Last pushed: 6 months ago
Short Description
Run vtool3 container
Full Description

Requirement:

Python 3
Pybuilder

Installation:

The package is installed by Pybuilder:

ie.
pyb clean install
pyb clean run_unit_tests

Command:

The some commands are supported convert between VASP POSCAR and gaussian input.

v2g.py is converted tool, supports VASP input (POSCAR) to tranform to Gaussian input (.gjf or.com).
Usage: v2g -i POSCAR -o xxx.gjf
-h : help
-i : input file, ie POSCAR
-o : output file, ie xxx.gjf, xxx.com

ie.
v2g -i POSCAR

g2v.py is converted tool, supports Gaussian input (.gjf or.com) to tranform to the VASP input (POSCAR).
Usage: g2v -i xxx.gjf [-o POSCAR]
-h : help
-i : input file, ie xxx.gjf, xxx.com
-o : output file, ie POSCAR

ie.
g2v -i xxx.gjf

vscan.py is a tool to generate many image for VASP scan job. It needs POSCAR to be input and supports linear, angle and dihedral angle scan function.
Usage: vscan.py

ie.
vascn.py

Docker:

docker pull wsunccake/vtool3
docker run -itd -v /data:/home/vtool --name vtool3 wsunccake/vtool3
cd /data
docker exec -it vtool3 g2v -i xxx.gjf

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Owner
wsunccake
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