def testHO_OO_HH_OHGofR(self):
try:
main(["-c", HO_OO_HH_OH_GOFR_INI])
self.assertFalse(
diff_lines(DEF_GOFR_OUT, GOOD_HO_OO_HH_OH_GOFR_OUT))
finally:
silent_remove(DEF_GOFR_OUT, disable=DISABLE_REMOVE)
def testFindNoWatH(self):
test_input = ["-c", WRONG_WAT_H_TYPE_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue(WAT_H_TYPE in output)
self.assertTrue("no such atoms were found" in output)
def testOHDist2(self):
try:
main(["-c", OH_DIST_INI2])
# self.assertFalse(diff_lines(DEF_OUT, GOOD_OH_DIST_OUT))
finally:
# silent_remove(DEF_OUT, disable=DISABLE_REMOVE)
pass
def testFindNoWatH(self):
test_input = ["-c", WRONG_WAT_H_TYPE_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue(WAT_H_TYPE in output)
self.assertTrue("no such atoms were found" in output)
def testCalcProps(self):
try:
test_input = ["-c", CALC_GLU_PROPS_INI, "-p"]
main(test_input)
self.assertFalse(diff_lines(HIJ_NEW_GLU2_OUT, GOOD_GLU_PROPS_OUT))
finally:
silent_remove(HIJ_NEW_GLU2_OUT, disable=DISABLE_REMOVE)
def testOHDist(self):
num = 12
print(isinstance(num, float))
try:
main(["-c", OH_DIST_INI])
self.assertFalse(diff_lines(DEF_OUT, GOOD_OH_DIST_OUT))
finally:
silent_remove(DEF_OUT, disable=DISABLE_REMOVE)
def testHelp(self):
test_input = ['-h']
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertFalse(output)
with capture_stdout(main, test_input) as output:
self.assertTrue("optional arguments" in output)
def testMissingConfig(self):
test_input = ["-c", INCOMP_INI_PATH]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Missing config val" in output)
with capture_stdout(main, test_input) as output:
self.assertTrue("optional arguments" in output)
def testHIJArqNew(self):
# Test calculating the Maupin form
try:
test_input = ["-c", HIJ_NEW_INI]
main(test_input)
self.assertFalse(diff_lines(HIJ_ARQ_OUT, GOOD_HIJ_NEW_OUT))
finally:
silent_remove(HIJ_ARQ_OUT, disable=DISABLE_REMOVE)
def testMissingConfig(self):
test_input = ["-c", INCOMP_INI_PATH]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Missing config val for key 'water_o_type'" in output)
with capture_stdout(main, test_input) as output:
self.assertTrue("optional arguments" in output)
def testHelp(self):
test_input = ['-h']
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertFalse(output)
with capture_stdout(main, test_input) as output:
self.assertTrue("optional arguments" in output)
def testCombineCECRestrictTimesteps(self):
try:
test_input = ["-c", COMBINE_CEC_ONLY_STEPS_INI]
main(test_input)
self.assertFalse(
diff_lines(COMBINE_CEC_ONLY_STEPS_OUT,
GOOD_COMBINE_CEC_ONLY_STEPS_OUT))
finally:
silent_remove(COMBINE_CEC_ONLY_STEPS_OUT, disable=DISABLE_REMOVE)
def testCombineCECMultifile(self):
try:
test_input = ["-c", COMBINE_CEC_MULTI_FILE_INI]
main(test_input)
self.assertFalse(
diff_lines(COMBINE_CEC_MULTI_FILE_OUT,
GOOD_COMBINE_CEC_MULTI_FILE_OUT))
finally:
silent_remove(COMBINE_CEC_MULTI_FILE_OUT, disable=DISABLE_REMOVE)
def testHO_OO_HH_OHGofR_MaxSteps(self):
test_input = ["-c", HO_OO_HH_OH_GOFR_INI_MAX_STEPS]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stdout(main, test_input) as output:
self.assertTrue(good_long_out_msg in output)
self.assertFalse(diff_lines(DEF_MAX_STEPS_OUT, GOOD_HO_OO_HH_OH_GOFR_OUT_MAX_STEPS))
finally:
silent_remove(DEF_MAX_STEPS_OUT, disable=DISABLE_REMOVE)
def testHIJAlt(self):
try:
test_input = ["-c", HIJ_ALT_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("did not have the full list of atom numbers" in output)
self.assertFalse(diff_lines(HIJ_ALT_OUT, GOOD_HIJ_ALT_OUT))
finally:
silent_remove(HIJ_ALT_OUT, disable=DISABLE_REMOVE)
def testCombineCEC(self):
try:
test_input = ["-c", COMBINE_CEC_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Did not find 'timestep' value" in output)
self.assertFalse(diff_lines(COMBINE_CEC_OUT, GOOD_COMBINE_CEC_OUT))
finally:
silent_remove(COMBINE_CEC_OUT, disable=DISABLE_REMOVE)
def testHIJArq(self):
# Test calculating the Maupin form
try:
test_input = ["-c", HIJ_ARQ_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue(
"did not have the full list of atom numbers" in output)
self.assertFalse(diff_lines(HIJ_ARQ_OUT, GOOD_HIJ_ARQ_OUT))
finally:
silent_remove(HIJ_ARQ_OUT, disable=DISABLE_REMOVE)
def testHO_OO_HH_OHGofR_MaxSteps(self):
test_input = ["-c", HO_OO_HH_OH_GOFR_INI_MAX_STEPS]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stdout(main, test_input) as output:
self.assertTrue(good_long_out_msg in output)
self.assertFalse(
diff_lines(DEF_MAX_STEPS_OUT,
GOOD_HO_OO_HH_OH_GOFR_OUT_MAX_STEPS))
finally:
silent_remove(DEF_MAX_STEPS_OUT, disable=DISABLE_REMOVE)
def testHIJArq6(self):
# Test calculating the Maupin form
try:
test_input = ["-c", HIJ_ARQ6_GLU2_INI, "-p"]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
# because i've turned off printing, there should be no output
with capture_stdout(main, test_input) as output:
self.assertFalse(output)
self.assertFalse(
diff_lines(HIJ_NEW_GLU2_OUT, GOOD_HIJ_NEW_GLU2_OUT))
finally:
silent_remove(HIJ_NEW_GLU2_OUT, disable=DISABLE_REMOVE)
def testMaxTimestepsCalcWatHyd(self):
try:
main(["-c", WAT_HYD_INI])
self.assertFalse(diff_lines(HIJ_OUT, GOOD_WAT_HYD_OUT))
finally:
silent_remove(HIJ_OUT, disable=DISABLE_REMOVE)
def testHO_OO_HH_OHGofR(self):
try:
main(["-c", HO_OO_HH_OH_GOFR_INI])
self.assertFalse(diff_lines(DEF_GOFR_OUT, GOOD_HO_OO_HH_OH_GOFR_OUT))
finally:
silent_remove(DEF_GOFR_OUT, disable=DISABLE_REMOVE)
def testOHGofR(self):
try:
main(["-c", OH_GOFR_INI_PATH])
self.assertFalse(diff_lines(DEF_GOFR_OUT, GOOD_OH_GOFR_OUT_PATH))
finally:
silent_remove(DEF_GOFR_OUT, disable=DISABLE_REMOVE)
def testEmptyList(self):
test_input = ["-c", EMPTY_LIST_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Found no dump files to process" in output)
def testMissNewHIJMissingParam(self):
test_input = ["-c", HIJ_NEW_MISS_PARAM_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Missing input value for key" in output)
def testOHGofR(self):
try:
main(["-c", OH_GOFR_INI_PATH])
self.assertFalse(diff_lines(DEF_GOFR_OUT, GOOD_OH_GOFR_OUT_PATH))
finally:
silent_remove(DEF_GOFR_OUT, disable=DISABLE_REMOVE)
def testMissNewHIJNonfloatParam(self):
test_input = ["-c", HIJ_NEW_NONFLOAT_PARAM_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Require float inputs for keys" in output)