Optimization cli

Install dependencies

1 - Create virtual environment

python3 -m venv opt-env

2 - Activate virtual ennvironment

source ./opt-env/bin/activate

3 - Install dependencies

python3 setup.py install

Or

sudo python3 setup.py install

Define entry points

python3 setup.py develop

About CLI

usage: optimization [-h] [-np NUMBER_CORES] [-g] [-td]
                       {encut,lattice_constant,kpoint} min_value max_value
                       step

Calculate encut optimization

positional arguments:
  {encut,lattice_constant,kpoint}
  min_value             minimum value of optimization parameter
  max_value             maximum optimization parameter
  step                  step of variation between minimum and maximum

optional arguments:
  -h, --help            show this help message and exit
  -np NUMBER_CORES, --number_cores NUMBER_CORES
                        plot the optimization graph - Optional argument
  -g, --graph           plot the optimization graph - Optional argument
  -td, --two_dimensions
                        Adjust kpoints for two dimentional materials