def testMissingTpl(self):
test_input = ["-f", LOG_FILE, "-c"]
# main(test_input)
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("No template file" in output)
def testUnknownArg(self):
test_input = ['--ghost']
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("unrecognized arguments" 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 testFragments(self):
test_input = ["-t", LOW_E_TPL, "-f", FRAG_LOG_FILE]
try:
main(test_input)
self.assertFalse(diff_lines(FRAG_COM_OUT, GOOD_FRAG_COM_OUT))
finally:
silent_remove(FRAG_COM_OUT, disable=DISABLE_REMOVE)
pass
def testTemplateTypeMatching(self):
test_input = ["-t", TYPE_MATCH_TPL, "-f", TYPE_MATCH_LOG, "-e"]
try:
main(test_input)
self.assertFalse(diff_lines(TYPE_MATCH_OUT, GOOD_TYPE_MATCH_OUT))
finally:
silent_remove(TYPE_MATCH_OUT, disable=DISABLE_REMOVE)
pass
def testLowEn(self):
test_input = ["-t", LOW_E_TPL, "-f", LOG_LOW_E_FILE, "-e"]
try:
main(test_input)
self.assertFalse(diff_lines(COM_LOW_E_OUT, GOOD_COM_LOW_E_FILE))
finally:
silent_remove(COM_LOW_E_OUT, disable=DISABLE_REMOVE)
pass
def testFileCPTpl(self):
test_input = ["-t", CP_COM_TPL, "-f", LOG_FILE, "-c"]
try:
main(test_input)
self.assertFalse(diff_lines(COM3_OUT, GOOD_COM3_OUT))
finally:
silent_remove(COM3_OUT, disable=DISABLE_REMOVE)
pass
def testSpecifyStep(self):
# Check specifying a particular step's coordinates
test_input = ["-t", ROUTE_ONLY_TPL, "-f", SPEC_STEP_LOG, "-s", "25"]
try:
silent_remove(SPEC_STEP_OUT)
main(test_input)
self.assertFalse(diff_lines(SPEC_STEP_OUT, GOOD_SPEC_STEP_OUT))
finally:
silent_remove(SPEC_STEP_OUT, disable=DISABLE_REMOVE)
pass
def testPinnedAtoms(self):
test_input = [
"-t", PINNED_ATOM_TPL, "-f", PINNED_ATOM_LOG, "-o", PINNED_ATOM_OUT
]
try:
main(test_input)
self.assertFalse(diff_lines(PINNED_ATOM_OUT, GOOD_PINNED_ATOM_OUT))
finally:
silent_remove(PINNED_ATOM_OUT, disable=DISABLE_REMOVE)
pass
def testAddLines(self):
# Gaussian needs to have two blank lines at the end. Check adding them if they don't exist
test_input = ["-t", ROUTE_ONLY_TPL, "-f", FRAG_LOG_FILE]
try:
main(test_input)
self.assertFalse(
diff_lines(ROUTE_ONLY_COM_OUT, GOOD_ROUTE_ONLY_COM_OUT))
finally:
silent_remove(ROUTE_ONLY_COM_OUT, disable=DISABLE_REMOVE)
pass
def testTemplateNumberMatching(self):
test_input = [
"-t", TYPE_NUM_MATCH_TPL, "-f", TYPE_MATCH_LOG, "-e", "-o",
"s12but_17_84_f2_t.com"
]
try:
main(test_input)
self.assertFalse(
diff_lines(TYPE_NUM_MATCH_OUT, GOOD_TYPE_NUM_MATCH_OUT))
finally:
silent_remove(TYPE_NUM_MATCH_OUT, disable=DISABLE_REMOVE)
pass
def testMissingFile(self):
test_input = ["-t", "ghost.tpl", "-f", LOG_FILE, "-c"]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Problems reading file" in output)