/usr/share/psi/python/p4util/optproc.py is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
r"""Module to provide mechanism to store and restore option states in driver.
"""
import sys
#CUimport psi4
from p4xcpt import * #CU
class OptionState(object):
"""Class to store the state of a single *option*. 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.
Class can store, print, and restore option values. ::
>>> OptionState('SCF_TYPE', 'SCF')
>>> print(OptionState('DF_BASIS_MP2'))
"""
def __init__(self, option, module=None):
self.option = option.upper()
if module:
self.module = module.upper()
else:
self.module = None
self.value_global = psi4.get_global_option(option)
self.haschanged_global = psi4.has_global_option_changed(option)
if self.module:
self.value_local = psi4.get_local_option(self.module, option)
self.haschanged_local = psi4.has_local_option_changed(self.module, option)
self.value_used = psi4.get_option(self.module, option)
self.haschanged_used = psi4.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
def restore(self):
psi4.set_global_option(self.option, self.value_global)
if not self.haschanged_global:
psi4.revoke_global_option_changed(self.option)
if self.module:
psi4.set_local_option(self.module, self.option, self.value_local)
if not self.haschanged_local:
psi4.revoke_local_option_changed(self.module, self.option)
class OptionsState(object):
"""Class to contain multiple :py:func:`~optproc.OptionsState` objects.
Used in python driver functions to collect several options before altering
them, then restoring before function return. ::
>>> optstash = OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['DF_BASIS_SCF'],
['SCF', 'SCF_TYPE'],
['SCF', 'REFERENCE'])
>>> print(optstash)
>>> optstash.restore()
"""
def __init__(self, *largs):
self.data = []
for item in largs:
if len(item) == 2:
self.data.append(OptionState(item[1], item[0]))
elif len(item) == 1:
self.data.append(OptionState(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))
def __str__(self):
text = ''
for item in self.data:
text += str(item)
return text
def restore(self):
for item in self.data:
item.restore()
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