def testMultFileToPDBXYZ(self):
# When checking output, ignore differences in version and time
try:
test_input = ["-c", MULT_2PDB_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stdout(main, test_input) as output:
self.assertTrue(
'"tests/test_data/cp2k_proc/glu_2.5_1.0.out",-283.341542,"False","False"'
in output)
self.assertTrue(
'"tests/test_data/cp2k_proc/glu_2.5_1.05-1.out",-283.526959,"True","True"'
in output)
diffs = diff_lines(GLU_PDB_OUT, GOOD_GLU_PDB_OUT)
diffs1 = diff_lines(GLU_PDB_OUT2, GOOD_GLU_PDB_OUT2)
for diff_list in [diffs, diffs1]:
self.assertEqual(len(diff_list), 2)
self.assertTrue("Created on " in diff_list[0])
self.assertFalse(diff_lines(GLU_XYZ_OUT, GOOD_GLU_XYZ_OUT))
finally:
silent_remove(GLU_PDB_OUT, disable=DISABLE_REMOVE)
silent_remove(GLU_PDB_OUT1, disable=DISABLE_REMOVE)
silent_remove(GLU_PDB_OUT2, disable=DISABLE_REMOVE)
silent_remove(GLU_XYZ_OUT, disable=DISABLE_REMOVE)
silent_remove(GLU_XYZ_OUT1, disable=DISABLE_REMOVE)
silent_remove(GLU_XYZ_OUT2, disable=DISABLE_REMOVE)
def testOneFileToDataXYZ(self):
# When checking output, ignore differences in version and time
try:
main(["-c", ONE_2DATA_INI])
diffs = diff_lines(GLU_DATA_OUT, GOOD_GLU_DATA_OUT)
self.assertEqual(len(diffs), 2)
self.assertTrue("Created on " in diffs[0])
self.assertFalse(diff_lines(GLU_XYZ_OUT, GOOD_GLU_XYZ_OUT))
finally:
silent_remove(GLU_DATA_OUT, disable=DISABLE_REMOVE)
silent_remove(GLU_XYZ_OUT, disable=DISABLE_REMOVE)
def testFileListToData(self):
try:
silent_remove(GLU_DATA_OUT)
test_input = ["-c", MULT_2DATA_INI]
main(test_input)
diffs = diff_lines(GLU_DATA_OUT, GOOD_GLU_DATA_OUT)
diffs1 = diff_lines(GLU_DATA_OUT2, GOOD_GLU_DATA_OUT2)
for diff_list in [diffs, diffs1]:
self.assertEqual(len(diff_list), 2)
self.assertTrue("Created on " in diff_list[0])
finally:
silent_remove(GLU_DATA_OUT, disable=DISABLE_REMOVE)
silent_remove(GLU_DATA_OUT1, disable=DISABLE_REMOVE)
silent_remove(GLU_DATA_OUT2, disable=DISABLE_REMOVE)
def testXYZOnly(self):
# When checking output, ignore differences in version and time
try:
test_input = ["-c", XYZ_ONLY_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stdout(main, test_input) as output:
self.assertTrue(
'"file_name","qmmm_energy","opt_complete","job_complete"\n'
'"tests/test_data/cp2k_proc/glu_3.0_1.075.out",-472.455098,"NA","True"'
in output)
with capture_stderr(main, test_input) as output:
self.assertTrue("Did not find the element type" in output)
self.assertFalse(diff_lines(GLU_XYZ_OUT, GOOD_XYZ_ONLY_OUT))
finally:
silent_remove(GLU_XYZ_OUT, disable=DISABLE_REMOVE)
def testNoFiles(self):
test_input = ["-c", NO_FILES_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Found no file names to process" in output)
def testTooManyAtoms(self):
test_input = ["-c", TOO_MANY_CP2K_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("After reading" in output)
def testTooFewAtoms(self):
test_input = ["-c", TOO_FEW_CP2K_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Expected to read coordinates" in output)
def testCutoffCP2KOutput(self):
test_input = ["-c", CUTOFF_CP2K_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Did not read coordinates" in output)
def testMissingTemplateFile(self):
test_input = ["-c", MISSING_TEMPLATE_INI]
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("No such file or directory" in output)