def testWrongGluNumAtoms(self):
test_input = ["-f", GLU_FILE, "-n", NOT_GLU_ATOM_NUM]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue(NOT_GLU_ATOM_NUM in output)
self.assertTrue(GLU_ATOM_NUM 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 testNonIntAtomNum(self):
test_input = ["-n", "ghost", "-l", GLU_LIST]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue(
"Could not convert specified num_atoms ('ghost') to an integer."
in output)
def testMMAfterQM(self):
test_input = ["-f", GLU_FILE_MM_AFTER_QM, "-n", GLU_ATOM_NUM]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stdout(main, test_input) as output:
self.assertTrue("1429 44 0.065 -0.677 -0.401 0.789" in output)
self.assertFalse(diff_lines(GLU_2MM_AFTER_QM_OUT, GOOD_GLU_2QM_OUT, delimiter=" "))
finally:
silent_remove(GLU_2MM_AFTER_QM_OUT, disable=DISABLE_REMOVE)
def testGoodAtomNumFile(self):
test_input = ["-f", GLU_FILE, "-n", GLU_ATOM_NUM]
main(test_input)
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stdout(main, test_input) as output:
self.assertTrue("1429 47 -0.215 0.156 -0.387 0.470" in output)
self.assertFalse(diff_lines(GLU_OUT1, GOOD_GLU_OUT1, delimiter=" "))
finally:
silent_remove(GLU_OUT1, disable=DISABLE_REMOVE)
def testBadForceFile(self):
test_input = ["-l", BAD_F_LIST]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("WARNING: Did not find the expected four force values" in output)
self.assertTrue("Check file: " in output)
self.assertTrue("end of file without encountering the expected QMMM" in output)
self.assertTrue("read 2 summary force sections" in output)
self.assertTrue("WARNING: Did not find six expected values" in output)
self.assertTrue("WARNING: No valid cp2k force output files were read" in output)
def testMissingIncompleteFile(self):
test_input = ["-l", INCOMP_F_LIST]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stderr(main, test_input) as output:
self.assertTrue("Check file" in output)
self.assertTrue("Could not read file" in output)
with capture_stdout(main, test_input) as output:
self.assertTrue("1429 47 -0.215 0.156 -0.387 0.470" in output)
self.assertFalse(diff_lines(GLU_OUT1, GOOD_GLU_OUT1, delimiter=" "))
finally:
silent_remove(GLU_OUT1)
def testGoodInput(self):
test_input = ["-l", GLU_LIST]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
try:
with capture_stdout(main, test_input) as output:
self.assertTrue("1429 47 -0.274 -0.728 -0.387 0.470" in output)
self.assertTrue("1429 53 -0.215 0.156 0.269 0.822" in output)
self.assertFalse(diff_lines(GLU_SUM, GOOD_GLU_SUM))
self.assertFalse(diff_lines(GLU_OUT1, GOOD_GLU_OUT1, delimiter=" "))
self.assertFalse(diff_lines(GLU_OUT2, GOOD_GLU_OUT2, delimiter=" "))
finally:
silent_remove(GLU_SUM, disable=DISABLE_REMOVE)
silent_remove(GLU_OUT1, disable=DISABLE_REMOVE)
silent_remove(GLU_OUT2, disable=DISABLE_REMOVE)
def testMissingFile(self):
test_input = ["-f", GHOST_STRING]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Missing specified file" in output)
def testUnregArg(self):
test_input = ['-@@@', "-l", GLU_LIST]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("unrecognized arguments" in output)