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# Psi4: an open-source quantum chemistry software package
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r"""Module to provide mechanism to store and restore option states in driver.
"""
__all__ = [
"OptionState",
"OptionsStateCM",
"OptionsState",
]
import sys
from contextlib import contextmanager
from typing import Optional, Iterator, List
from psi4 import core
from .exceptions import ValidationError
[docs]class OptionState():
"""Store the state (value and changed status) of a single `option`.
Parameters
----------
option
Name of read_options keyword. All caps.
module
Name of read_options module or None if global. All caps.
If `module` given, the `option` value and has_changed value is stored
for global, local to `module`, and used by `module` scopes. Otherwise
(used for BASIS keywords), only global scope is stored.
Examples
--------
>>> OptionState('E_CONVERGENCE', 'SCF')
>>> print(OptionState('DF_BASIS_MP2'))
"""
def __init__(self, option: str, module: Optional[str] = None):
self.option = option.upper()
if module:
self.module = module.upper()
else:
self.module = None
self.value_global = core.get_global_option(option)
self.haschanged_global = core.has_global_option_changed(option)
if self.module:
self.value_local = core.get_local_option(self.module, option)
self.haschanged_local = core.has_local_option_changed(self.module, option)
self.value_used = core.get_option(self.module, option)
self.haschanged_used = core.has_option_changed(self.module, option)
else:
self.value_local = None
self.haschanged_local = None
self.value_used = None
self.haschanged_used = None
def __str__(self):
text = ''
if self.module:
text += """ ==> %s Option in Module %s <==\n\n""" % (self.option, self.module)
text += """ Global (has changed?) value: %7s %s\n""" % ('(' + str(self.haschanged_global) + ')',
self.value_global)
text += """ Local (has changed?) value: %7s %s\n""" % ('(' + str(self.haschanged_local) + ')',
self.value_local)
text += """ Used (has changed?) value: %7s %s\n""" % ('(' + str(self.haschanged_used) + ')',
self.value_used)
else:
text += """ ==> %s Option in Global Scope <==\n\n""" % (self.option)
text += """ Global (has changed?) value: %7s %s\n""" % ('(' + str(self.haschanged_global) + ')',
self.value_global)
text += """\n"""
return text
[docs] def restore(self):
"""Restore value and has_changed status to saved condition."""
core.set_global_option(self.option, self.value_global)
if not self.haschanged_global:
core.revoke_global_option_changed(self.option)
if self.module:
core.set_local_option(self.module, self.option, self.value_local)
if not self.haschanged_local:
core.revoke_local_option_changed(self.module, self.option)
[docs]class OptionsState():
"""Store multiple :py:func:`OptionState` objects.
Use in driver functions to collect several keywords before altering them,
then restore them before function return.
Parameters
----------
largs
Specify which keywords to store value and has_changed state.
Examples
--------
>>> optstash = OptionsState(
['DF_BASIS_SCF'],
['SCF_TYPE'],
['SCF', 'REFERENCE'])
>>> print(optstash)
>>> optstash.restore()
"""
def __init__(self, *largs: List[List[str]]):
self.data = {}
for item in largs:
self.add_option(item)
[docs] def add_option(self, item: List[str]):
"""Store info for another keyword, `item`.
Parameters
----------
item
A one-membered list with a global keyword or a two-membered list
with a module keyword and module.
"""
if len(item) == 2:
key = (item[1], item[0])
elif len(item) == 1:
key = (item[0], )
else:
raise ValidationError(
'Each argument to OptionsState should be an array, the first element of which is the module scope and the second element of which is the module name. Bad argument: %s'
% (item))
if key in self.data:
raise ValidationError(
'Malformed options state, duplicate key adds of "{}". This should not happen, please raise a issue on github.com/psi4/psi4'.format(key))
else:
self.data[key] = OptionState(*key)
def __str__(self):
text = ''
for key, item in self.data.items():
text += str(item)
return text
[docs] def restore(self):
"""Restore value and has_changed status of each keyword to saved condition."""
for key, item in self.data.items():
item.restore()
[docs]@contextmanager
def OptionsStateCM(osd) -> Iterator[None]:
"""Return a context manager that will collect the state (value and changed
status) of a list of keywords `osd` that can initialize
:py:class:`OptionsState` on entry to the with-statement and restore the
collected state when exiting the with-statement.
"""
oso = OptionsState(osd)
yield
oso.restore()
