2DMAT

2DMAT is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. In  version 1.0, for solving a direct problem, 2DMAT offers the wrapper of the solver for the total-reflection high-energy positron diffraction (TRHEPD) experiment. As algorithms, it offers the Nelder-Mead method, the grid search method, the Bayesian optimization method, and the replica exchange Monte Carlo method. Users can define original direct problem solvers or the search algorithms.

Official Page: http://www.pasums.issp.u-tokyo.ac.jp/2dmat/

GitHub: https://github.com/issp-center-dev/2DMAT

• The directory where sample scripts and input files are located:

  • System B

    • /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/py2dmat/

  • System C
    • /home/issp/materiapps/PrgEnv-intel_8.3.3
• How to run 2DMAT

1. 1.  Preparing the computing environments 
      

      $ source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/py2dmatvars.sh

      This will pass the PATH to python3 with the latest version of 2DMAT installed.
   2. Preparing input files
      

      $ cp -rf /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/py2dmat-2.1.0/sample .

   3. Submitting job

      $ cd sample/py2dmat/mapper
      $ cp /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/sample_jobscript/py2dmat.sh .  
      $ sbatch py2dmat.sh

      A sample script is available in /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/py2dmat/sample_jobscript/. Copy the script to the current folder and submit the job. The sequential problem solver sim-trhepd-rheed is also preinstalled.
      The executable file is located at /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/sim_trhepd_rheed/.