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lammps/regtest/tests.py
006d63d78a92lammm-master

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tests.py
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"""
LAMMPS regression testing package.
Author: Peter Shannon, pietro.shannon@gmail.com
Module contains tests.
"""
import re
import os
import sys
import math
def single_input(file, hook):
"""
Returns lines from file between hooks.
"""
input_hook = []
hook_begin = False
hook_end = False
try:
single_file = open(file)
for line in single_file:
if ("#" + hook) in line and hook_begin is True:
hook_end = True
if hook_begin is True and hook_end is False:
input_hook.append(line)
if ("#" + hook) in line and hook_begin is False:
hook_begin = True
single_file.close()
return input_hook
except IOError:
print "The file " + file + " does not exist."
#Extracts numbers from LAMMPS run output
def run_numbers(lists):
"""
Returns a list which contains the numbers generated from
the "run" command. This configuration currently does not
support "thermo_style one" and "thermo_style multi" commands.
"""
numbers = []
number_begin = False
number_end = False
for i in lists:
if "Loop" in i and number_begin is True:
number_end = True
if number_begin is True and number_end is False:
numbers.append(i.split())
if "Step" in i and number_begin is False:
number_begin = True
return numbers
def test_run_numbers(default, test, label, rcoef, filename):
"""
Prints results of a compairson between two files with numbers
generated from the "run" command.
"""
status = None
errors = []
for i in range(len(default)):
for j in range(len(default[i])):
coef = math.fabs(float(default[i][j]) * float(rcoef[j]))
if float(test[i][j]) < float(default[i][j]) - coef or float(test[i][j]) > float(default[i][j]) + coef:
errors.append(str(label[j]) + " mismatch: " + str(test[i][j]) + " instead of " + str(default[i][j]) + \
" + or - " + str(coef) + " at step " + str(default[i][0]))
status = "Fail"
if status is not "Fail":
status = "Pass"
print filename +": " + status
for e in errors:
print " -" + e
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