KCL_PSO: King's College London Particle Swarm Optimisation program.

This is a program implemeting the Particle Swarm Optimisation (PSO) algorithm for searching the global minimum of a series of clusters placed on top of surfaces.

Pip installation

To quickly install KCL_PSO, we encourage to do it inside a virtual environment, which can be achieved in the following way:

1. Create a directory named as you want and access it (in this case called work_pol):

  [~] mkdir work_pso
  [~] cd work_pso

2. IN CASE YOU ARE INSTALLING THE PACKAGE IN YOUNG You need first to load these modules BEFORE INSTALLING THE LIBRARRY. To do so, please type the following commands in your session:

 module purge
 module load gcc-libs/4.9.2
 module load openblas/0.3.7-serial/gnu-4.9.2
 module load python3/3.8

3. Create a virtual environment named pol (this name can be changed, of course) and activate the environment:

   [~] python -m venv kcl_pso
   [~] source kcl_pso/bin/activate

3. Get KCL_PSO from the GitHub repository:

  git clone https://github.com/alejandrosantanabonilla/PSO.git

4. Install KCL_PSO in this folder using the virtual environment

   [~] cd PSO
   [~] pip install .

First calculation

To test the code, there is a folder inside the PSO directory called test. Inside there is a folder called input_files, where all the corresponding VASP files EXCEPT POTCAR are located. Please add POTCAR in that directory before starting any calculation.

You can submit a first test, just by typing:

    qsub job.sh

This should work. To check your job, you can type

    qstat -u mmmXXXX

and look for pso_calculation job.