wertheimkhon/lammpsht

A python package to run high throughput simulations in lammps

lammpsHT

A python package way for systematically running Lammps simulation in a high throughput manner

The information required to generate the automization code

Filename lammps.in N_layers 2

N = 1 START

N_ensemble 5
cores 4
njobs 5
use_template 0

PRE 
    mkdir results
END pre


Line id1 1
    index 1
    parameter random
END line

Line id2 1
    index 3
    parameter random
END line

Line id3 1
    index 4
    parameter random
END line


POST
    calculate.py --output result_{k}
    mv result_* results
END post

END layer

N = 2 START njobs 1 Line pressure 1 index 5 parameter [-0.1, -1.0, -1.5, -2, -2.5, -3] END line

END layer