Install of py2dmat

Prerequisites

  • Python3 (>=3.6.8)

    • The following Python packages are required.

      • tomli >= 1.2

      • numpy >= 1.14

    • Optional packages

      • mpi4py (required for grid search)

      • scipy (required for Nelder-Mead method)

      • physbo (>=0.3, required for Baysian optimization)

How to download and install

You can install the py2dmat python package and the py2dmat command using the method shown below.

  • Installation using PyPI (recommended)

    • python3 -m pip install py2dmat

      • --user option to install locally ($HOME/.local)

      • If you use py2dmat[all], optional packages will be installed at the same time.

  • Installation from source code

    1. git clone https://github.com/issp-center-dev/2DMAT

    2. python3 -m pip install ./2DMAT

      • The pip version must be 19 or higher (can be updated with python3 -m pip install -U pip).

  • Download the sample files

    • Sample files are included in the source code.

    • git clone https://github.com/issp-center-dev/2DMAT

Note that among the direct problem solvers used in py2dmat, the following solver must be installed separately:

  • TRHEPD forward problem solver (sim-trhepd-rheed)

  • SXRD forward problem solver (sxrdcalc)

  • LEED forward problem solver (satleed)

Please refer to the tutorials of each solver for installation details.

How to run

In py2dmat , the analysis is done by using a predefined optimization algorithm Algorithm and a direct problem solver Solver

$ py2dmat input.toml

See Search algorithms for the predefined Algorithm and Direct Problem Solver for the Solver.

If you want to prepare the Algorithm or Solver by yourself, use the py2dmat package. See (For developers) User-defined algorithm and solver for details.

How to uninstall

Please type the following command:

$ python3 -m pip uninstall py2dmat