/usr/share/psi/python/qcdb/pdict.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
#
from decimal import Decimal, ROUND_FLOOR, ROUND_CEILING
import qcdb.exceptions
class PreservingDict(dict):
"""Class to store quantum chemical quantities extracted from output
files. Extends the dictionary object to (1) store key as all-caps
version of itself and (2) validate value for duplicate values for the
same key by testing which has more decimal places and whether value
the same within a plausing rounding error. Allows consistency checks
when parsing output files without loss of precision.
"""
def __init__(self, *args, **kwargs):
self.update(*args, **kwargs)
def __setitem__(self, key, value):
try:
key = key.upper()
except AttributeError:
raise AttributeError('Keys stored as upper-case strings: %s unsuitable' % (key))
value = Decimal(value)
if key in self.keys() and not 'CURRENT' in key:
# Validate choosing more detailed value for variable
existing_exp = self[key].as_tuple().exponent # 0.1111 --> -4
candidate_exp = value.as_tuple().exponent
if existing_exp > candidate_exp: # candidate has more digits
places = Decimal(10) ** (existing_exp + 1) # exp+1 permits slack in rounding
best_value = value
else: # existing has more digits
places = Decimal(10) ** (candidate_exp + 1)
best_value = self[key]
# Validate values are the same
#print('FLOOR: ', self[key].quantize(places, rounding=ROUND_FLOOR) - value.quantize(places, rounding=ROUND_FLOOR))
#print('CEIL: ', self[key].quantize(places, rounding=ROUND_CEILING) - value.quantize(places, rounding=ROUND_CEILING))
if (self[key].quantize(places, rounding=ROUND_CEILING).compare(value.quantize(places, rounding=ROUND_CEILING)) != 0) and \
(self[key].quantize(places, rounding=ROUND_FLOOR).compare(value.quantize(places, rounding=ROUND_FLOOR)) != 0):
raise qcdb.exceptions.ParsingValidationError(
"""Output file yielded both %s and %s as values for quantity %s.""" %
(self[key].to_eng_string(), value.to_eng_string(), key))
#print 'Resetting variable %s to %s' % (key, best_value.to_eng_string())
else:
best_value = value
#print 'Setting variable %s to %s' % (key, best_value.to_eng_string())
super(PreservingDict, self).__setitem__(key, best_value)
def update(self, *args, **kwargs):
if args:
if len(args) > 1:
raise TypeError("update expected at most 1 arguments, "
"got %d" % len(args))
other = dict(args[0])
for key in other:
self[key] = other[key]
for key in kwargs:
self[key] = kwargs[key]
def setdefault(self, key, value=None):
if key not in self:
self[key] = value
return self[key]
if __name__ == '__main__':
c4info = PreservingDict()
c4info['scf 4.5e0 total energy'] = '-1.e-4'
c4info['1.3'] = '.4'
c4info['curl'] = '-437.12345678'
c4info['curl'] = '-437.12345677'
c4info['curl'] = '-437.123456'
c4info['curl'] = '-437.123457'
c4info['curl'] = '-437.1234444' # fails
c4info['curl'] = '-437.123456789'
#c4info['curl'] = '-437.1234567779' # fails
print c4info
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