# -*- coding: utf-8 -*-
"""Global control parameters for DFTB+
"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class ChooseParametersParameters(seamm.Parameters):
"""The control parameters for initializing DFTB+"""
parameters = {
"model": {
"default": "any",
"kind": "string",
"default_units": None,
"enumeration": (
"any",
"Density Functional Tight Binding (DFTB)",
"eXtended Tight Binding (xTB)",
),
"format_string": "",
"description": "Model:",
"help_text": "The model to use.",
},
"elements": {
"default": "",
"kind": "periodic table",
"default_units": None,
"enumeration": None,
"format_string": "",
"description": "Elements:",
"help_text": "The elements to include.",
},
"dataset": {
"default": "3ob",
"kind": "string",
"default_units": None,
"enumeration": (
"DFTB - 3ob",
"DFTB - matsci",
"DFTB - mio",
"DFTB - auorg",
"DFTB - borg",
"DFTB - halorg",
"DFTB - ob2",
"DFTB - pbc",
"DFTB - siband",
"DFTB - rare",
),
"format_string": "",
"description": "Parameterization:",
"help_text": "The parameterization to use.",
},
"subset": {
"default": "none",
"kind": "string",
"default_units": None,
"enumeration": ("none", "3ob-freq", "3ob-hhmod", "3ob-nhmod", "3ob-ophyd"),
"format_string": "",
"description": "Specialized parameterization to add:",
"help_text": "The specialized set parameters to add to the main set.",
},
}
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(
defaults={**ChooseParametersParameters.parameters, **defaults}, data=data
)
