Source code for scine_puffin.programs.gaussian

# -*- coding: utf-8 -*-
__copyright__ = """ This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
"""

import os
from typing import List

from .program import Program
from scine_puffin.config import Configuration


class Gaussian(Program):
    """
    Setup of the Gaussian program
    """

    def __init__(self, settings: dict):
        super().__init__(settings)

    def install(self, build_dir: str, install_dir: str, ncores: int):
        if self.root:
            pass
        elif self.source:
            raise NotImplementedError
        else:
            raise RuntimeError

    def check_install(self):
        raise NotImplementedError

    def setup_environment(self, config: Configuration, env: dict, executables: dict):
        if self.root:
            executables["GAUSSIAN_BINARY_PATH"] = os.path.join(self.root, "g09")
        elif self.source:
            pass
        else:
            raise RuntimeError

    def available_models(self) -> List[str]:
        return ["DFT", "HF"]