Skip to content

Latest commit

 

History

History
94 lines (70 loc) · 2.46 KB

README.md

File metadata and controls

94 lines (70 loc) · 2.46 KB
Raw

DELTA: Differential Evolution algorithm for Large-scale Tailored Atomistic structures

Overview

DELTA is a Python package designed to search for the minimum energy configurations of crystal structures using DDE algorithms and various computational chemistry tools.

Features

  • Load configuration from JSON files
  • Setup and display logging information
  • Process atomic structures using the ASE library
  • Generate and evolve populations of crystal structures
  • Handle VASP and LAMMPS file formats
  • Perform parallel computations

Installation

  1. Create a virtual environment:

    conda create -n delta python=3.9   #choose your python version and env name
conda activate delta #

  2. Clone the repository:

    git clone https://github.com/luowh35/delta.git

  3. Install DELTA:

    cd DELTA
pip install .

how to use

  1. Example for the Al2O3 structure searching:

    cd example
cat param.json

    Then you will get this output, which is about the input parameters:

        "input_file" : "./input/POSCAR",
    "lammps_in_file": "./input/in.lammps",
    "run_lammps_file": "./input/submit.sh",
    "output_dir" : "./out",
    "atoms" : 64,
    "total" : 264,
    "pop_size" : 4,
    "generation" : 3,
    "mpi_tasks" : 4,
    "CR_start" : 0.8,
    "CR_end" : 0.2,
    "F_start" : 0.8,
    "F_end" : 0.2,
    "restart" : 0

  2. Explanation of parameters: input_file: Path to the POSCAR, which is filled with all possible positions.

    output_dir: Output director.

    atoms: Real atoms, now only support Al.

    total: All the Al + vacancy.

    pop_size: The total population of each generation.

    generation: The total generation.

    mpi_tasks: It determines how many tasks run at the same time.

    CR_start and CR_end: The starting and ending crossrate ​​of the DDE algorithm.

    F_start and F_end: The starting and ending Mutation Factor ​​of the DDE algorithm.

    restart: The flag to set continue calculation, only can be set to 0 or 1.

  3. Run the main script:

    delta

    Or use nohup delta to prevent printing log information to the screen.

    You can also submit delta to the queue system, eg: PBS, Slurm.

    qsub rundelta.sh

OUTPUT

The OUTPUT logfile is Generation.log, which contains the necessary output