def testHelp(self):
test_input = ['-h']
# main(test_input)
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 testNoneFloatVib(self):
test_input = ["-l", TPA_LIST, "-d", SUB_DATA_DIR, "-t", "-v", "ghost"]
# main(test_input)
if logger.isEnabledFor(logging.DEBUG):
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("not convert string" in output)
with capture_stdout(main, test_input) as output:
self.assertTrue("optional arguments" in output)
def testMisMatchStoich(self):
test_input = ["-l", FILE_LIST_MISMATCH_STOICH]
try:
main(test_input)
with capture_stderr(main, test_input) as output:
self.assertTrue("Check stoichiometries" in output)
finally:
silent_remove(GOODVIBES_CSV, disable=DISABLE_REMOVE)
pass
def testTPA(self):
# check handles it when not all atoms in are in all molecules
# also checks saving GoodVibes output together
test_input = ["-l", TPA_LIST, "-d", SUB_DATA_DIR, "-t", "-f", "100"]
try:
main(test_input)
self.assertFalse(diff_lines(TPA_OUT, GOOD_TPA_OUT))
finally:
silent_remove(TPA_OUT, disable=DISABLE_REMOVE)
silent_remove(TPA_VIBES_OUT, disable=DISABLE_REMOVE)
pass
def testTPAAltVib(self):
test_input = [
"-l", TPA_LIST, "-d", SUB_DATA_DIR, "-t", "-v", "0.984", "-f",
"100"
]
try:
main(test_input)
self.assertFalse(diff_lines(TPA_OUT, GOOD_TPA_SCALED_OUT))
finally:
silent_remove(TPA_OUT, disable=DISABLE_REMOVE)
silent_remove(TPA_VIBES_OUT, disable=DISABLE_REMOVE)
pass
def testMoleculeWithOneFreq(self):
test_input = [
"-l", LIST_W_CO, "-d", SUB_DATA_DIR, "-o", "aea_prod.csv", "-t",
"-ti", "688.15,888.15,25", "--temp", "788.15", "-f", "0", "-v",
"1.0"
]
try:
main(test_input)
self.assertFalse(diff_lines(PROD_OUT, GOOD_CO_PROD_OUT))
finally:
silent_remove(PROD_OUT, disable=DISABLE_REMOVE)
silent_remove(AEA_PROD_VIBES_OUT, disable=DISABLE_REMOVE)
pass
def testTi(self):
# check handles it when not all atoms in are in all molecules
# also checks saving GoodVibes output together
test_input = ["-l", TI_LIST, "-d", SUB_DATA_DIR, "-t", "-o", AE_OUT]
silent_remove(AEA_VIBES_OUT)
try:
main(test_input)
self.assertFalse(diff_lines(AE_OUT, GOOD_AE_TI_OUT))
self.assertTrue(os.path.exists(AEA_VIBES_OUT))
finally:
silent_remove(AE_OUT, disable=DISABLE_REMOVE)
silent_remove(AEA_VIBES_OUT, disable=DISABLE_REMOVE)
pass
def testReactProd(self):
# check handles it when not all atom types in are in all molecules
# also checks saving GoodVibes output together
test_input = [
"-l", PROD_NO_TS_LIST, "-d", SUB_DATA_DIR, "-o", "aea_prod.csv",
"-ti", "300.15,600.15,25", "--temp", "500.15", "-t", "-f", "100"
]
try:
main(test_input)
self.assertFalse(diff_lines(PROD_OUT, GOOD_PROD_NO_TS_OUT))
finally:
silent_remove(AEA_PROD_VIBES_OUT, disable=DISABLE_REMOVE)
silent_remove(PROD_OUT, disable=DISABLE_REMOVE)
pass
def testTwoUni(self):
test_input = [
"-l", FILE_LIST, "-d", TEMP_DIR, "-q", "-o", AE_OUT_BASE_NAME,
"-f", "100"
]
try:
silent_remove(TEMP_DIR, dir_with_files=True)
main(test_input)
self.assertFalse(diff_lines(AE_OUT_SUB_DIR, GOOD_AE_OUT))
finally:
silent_remove(TEMP_DIR,
disable=DISABLE_REMOVE,
dir_with_files=True)
pass
def testBimolecular(self):
# checks a bimolecular reaction and also saving GoodVibes output for each file
test_input = [
"-l", BI_LIST, "-d", SUB_DATA_DIR, "-s", "-o", AE_OUT, "-f", "100"
]
# make sure files not left from a previous run
for fname in [BI_VIBES_OUT1, BI_VIBES_OUT2, BI_VIBES_OUT3]:
silent_remove(fname)
try:
main(test_input)
self.assertFalse(diff_lines(AE_OUT, GOOD_AE_BI_OUT))
for fname in [BI_VIBES_OUT1, BI_VIBES_OUT2, BI_VIBES_OUT3]:
self.assertTrue(os.path.exists(fname))
finally:
for fname in [BI_VIBES_OUT1, BI_VIBES_OUT2, BI_VIBES_OUT3]:
silent_remove(fname, disable=DISABLE_REMOVE)
silent_remove(AE_OUT, disable=DISABLE_REMOVE)
pass
def testPlot(self):
# check handles it when not all atoms in are in all molecules
# also checks saving GoodVibes output together
plot_list = [PLOT1, PLOT2, PLOT3, PLOT4]
for fname in plot_list:
silent_remove(fname)
test_input = [
"-l", PLOT_LIST, "-d", SUB_DATA_DIR, "-p", "-pl", "pdc2,ipa", "-o",
AE_OUT, "-ti", "400,500,25", "--temp", "500", "-q", "-f", "100"
]
try:
main(test_input)
for fname in plot_list:
self.assertTrue(os.path.exists(fname))
finally:
silent_remove(AE_OUT, disable=DISABLE_REMOVE)
for fname in plot_list:
silent_remove(fname)
pass