CLI applications for materials simulation
This repository holds various CLI applications for materials simulation. By installing this package, you can utilize various commands convenient when simulating materials.
Git clone this repository and run following commands.
$ cd <mat-sim-apps root>
$ pip install .After installation, you can use 4 commands explained below. You can display helpfull messages by executing commands with --help option. For example,
$ bump_version --help
Usage: bump_version [OPTIONS] NEW_VERSION_NUM
This script changes package's version number.
Options:
--help Show this message and exit.This command is for another Python package. This changes the version numbers written in setup.py and setup.cfg.
This command submits VASP jobs to Sun Grid Engine.
This command shows current memory allocation of your jobs.
This command converts a lammps-data format structure file to a POSCAR format structure file, and vice versa.