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# -*- coding: utf-8 -*-
#***********************************************************************
# This file is part of OpenMolcas. *
# *
# OpenMolcas is free software; you can redistribute it and/or modify *
# it under the terms of the GNU Lesser General Public License, v. 2.1. *
# OpenMolcas is distributed in the hope that it will be useful, but it *
# is provided "as is" and without any express or implied warranties. *
# For more details see the full text of the license in the file *
# LICENSE or in <http://www.gnu.org/licenses/>. *
# *
# Copyright (C) 2017-2019, Ignacio Fdez. Galván *
#***********************************************************************
from __future__ import (unicode_literals, division, absolute_import, print_function)
from os.path import basename
from re import compile as re_compile
from molcas_aux import *
def check_test(infofile, checkfile, count):
block = re_compile(r'#>>\s*(\d+)')
reference = re_compile(r'#>\s*(.*)="(.*)"\/(.*)')
rc = '_RC_ALL_IS_WELL_'
last = True
# Read actual values from the calculation
vals = []
try:
with utf8_open(infofile) as i_file:
for line in i_file:
if (line.lstrip()[0] == '*'):
continue
match = reference.match(line)
if match:
try:
vals.append({'lab': match.group(1),
'val': float(match.group(2)),
'tol': int(match.group(3)),
'raw': line.strip()})
except:
print('*** Error in {0}: {1}'.format(basename(infofile), line.rstrip()))
return '_RC_CHECK_ERROR_'
except:
pass
# If generating check file, write the values
if (get_utf8('MOLCAS_TEST', default='').upper().startswith('GENE')):
try:
maxcount = int(get_utf8('MOLCAS_MAX_CHECKS', default=''))
except:
maxcount = 500
if (count > maxcount):
print('*** Too many program calls in test file')
return '_RC_CHECK_ERROR_'
print('\nGenerating check file')
if (count == 1):
with utf8_open(checkfile, 'w') as c_file:
c_file.write('* This file is autogenerated:\n')
for line in get_utf8('MOLCAS_INFO', default='').split('!'):
prefix = '*'
if (len(line) > 0):
prefix += ' '
c_file.write('{0}{1}\n'.format(prefix, line))
with utf8_open(checkfile, 'a') as c_file:
c_file.write('#>> {0:3}\n'.format(count))
for item in vals:
c_file.write('{0}\n'.format(item['raw']))
# If checking, read the reference values
elif (get_utf8('MOLCAS_TEST', default='').upper().startswith('CHECK')):
start = False
refs = []
try:
with utf8_open(checkfile) as c_file:
for line in c_file:
if (line.lstrip()[0] == '*'):
continue
match = block.match(line)
if (match):
if (start):
last = False
break
if (int(match.group(1)) == count):
start = True
continue
if (start):
try:
match = reference.match(line)
refs.append({'lab': match.group(1),
'val': float(match.group(2)),
'tol': int(match.group(3))})
except:
print('*** Error in {0}: {1}'.format(basename(checkfile), line.rstrip()))
return '_RC_CHECK_ERROR_'
except:
pass
# Compare actual and reference values, and print summary
start = False
print('\nChecking results:')
factor = int(get_utf8('MOLCAS_THR', default='0'))
passcheck = int(get_utf8('MOLCAS_PASSCHECK', default='0'))
failrc = '_RC_ALL_IS_WELL_' if (passcheck) else '_RC_CHECK_ERROR_'
fuzzy = get_utf8('MOLCAS_CHECK_FUZZY', default='').upper()
fuzzy = ((fuzzy == 'YES') or (fuzzy == 'ON'))
if (factor > 0):
print('\n*** Tolerance increased by a factor of {0}'.format(10**factor))
else:
factor = 0
if (passcheck):
print('\n*** This check is informative only, nothing fails')
fmt_head = '\n{0:^30} {1:^20} {2:^20} {3:^9} {4:^9}'.format('Label','Value','Reference','Error','Tolerance')
# maximum exponent is 3 digits long, this makes at most 7 extra characters (exponent, decimal point, "e" and two signs)
# but error and tolerance are absolute values
fmt_num = '{0:<30} {1:20.13g} {2:20.13g} {3:9.3e} {4:9.3e} {5}'
fmt_rule = '-'*92
j = -1
failtol = False
for i in range(len(refs)):
# Find the corresponding item in the actual values
j += 1
extra = []
while ((j < len(vals)) and (refs[i]['lab'] != vals[j]['lab'])):
extra.append(vals[j]['lab'])
j += 1
if (not fuzzy):
rc = failrc
if (j >= len(vals)):
print('*** Label not found: {0}'.format(refs[i]['lab']))
rc = failrc
break
else:
for item in extra:
print('*** Extra label: {0}'.format(item))
# Check the difference against the tolerance (with some dirty tricks)
if (vals[j]['tol'] != refs[i]['tol']):
failtol = True
dif = abs(vals[j]['val'] - refs[i]['val'])
tol = -refs[i]['tol']
if (tol < 0):
tol = 10**(tol+factor)
else:
tol = tol*10**(factor)
if (dif > 0.0):
if (not start):
print(fmt_head)
print(fmt_rule)
start = True
if (dif > tol):
if ((refs[i]['lab'] == 'POTNUC') and (dif < tol*10)):
tag = 'Skipped'
elif (refs[i]['lab'].endswith('ITER') and (dif < tol+5)):
tag = 'Skipped'
else:
tag = 'Failed'
rc = failrc
else:
tag = ''
print(fmt_num.format(refs[i]['lab'], vals[j]['val'], refs[i]['val'], dif, tol, tag))
# Additional values at the end
j += 1
while (j < len(vals)):
print('*** Extra label: {0}'.format(vals[j]['lab']))
j += 1
if (not fuzzy):
rc = failrc
if (failtol):
print('*** Tolerances do not match')
rc = failrc
if (start):
print(fmt_rule)
elif (rc == '_RC_ALL_IS_WELL_'):
print('All values match the reference')
return rc, last
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