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
python3 setup.py develop
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