# -*- 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
[docs]class Orca(Program):
"""
Setup of the Orca program
"""
def install(self, repo_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_paths: dict, env_vars: dict):
if self.root:
env_vars["ORCA_BINARY_PATH"] = os.path.join(self.root, "bin", "orca")
elif self.source:
pass
else:
raise RuntimeError
def available_models(self) -> List[str]:
return ["DFT", "HF", "PM3"]