Install - ODAT-SE

Execution Environment and Required Packages

Python 3.9 or higher
- Required Python packages
  toml
  
  numpy (1.17 or higher)
- Optional packages
  mpi4py (for grid search or Monte Carlo methods)
  
  scipy (for Nelder–Mead method)
  
  physbo (for Bayesian optimization, ver. 2.0 or higher)

Installation

Install from PyPI (recommended)

$ python3 -m pip install -U ODAT-SE

# To install all optional features at once
$ python3 -m pip install -U "ODAT-SE[all]"
# Extras by algorithm
$ python3 -m pip install -U "ODAT-SE[min-search]"   # grid search
$ python3 -m pip install -U "ODAT-SE[exchange]"     # replica-exchange Monte Carlo
$ python3 -m pip install -U "ODAT-SE[bayes]"        # Bayesian optimization

# To install into your user directory
$ python3 -m pip install --user -U ODAT-SE

Install from source (for developers)

$ python3 -m pip install -U pip
$ git clone https://github.com/issp-center-dev/ODAT-SE.git
$ cd ODAT-SE
$ python3 -m pip install .

Install the ODAT-SE-template

$ git clone https://github.com/issp-center-dev/ODAT-SE-template.git
$ cd ODAT-SE-template
$ python3 -m pip install .

Usage

Using the driver script odat-se:

$ odat-se input.toml

Running directly as a Python module:

$ python3 -m odatse_main input.toml

For the specification of the input file input.toml, please refer to the Input File section of the manual.

Uninstallation

$ python3 -m pip uninstall ODAT-SE
$ python3 -m pip uninstall ODAT-SE-template