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Tests: Adaptations to main test
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‎test/rmgpy/rmg/mainTest.py‎

Lines changed: 3 additions & 168 deletions
Original file line numberDiff line numberDiff line change
@@ -55,7 +55,7 @@ def setup_class(cls):
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cls.seedKinetics = os.path.join(cls.databaseDirectory, "kinetics", "libraries", "testSeed")
5656
cls.seedKineticsEdge = os.path.join(cls.databaseDirectory, "kinetics", "libraries", "testSeed_edge")
5757

58-
os.mkdir(os.path.join(cls.testDir, cls.outputDir))
58+
os.makedirs(os.path.join(cls.testDir, cls.outputDir), exist_ok=True)
5959

6060
cls.rmg = RMG(
6161
input_file=os.path.join(cls.testDir, "input.py"),
@@ -174,7 +174,7 @@ def test_rmg_memory(self):
174174

175175
def test_make_cantera_input_file(self):
176176
"""
177-
This tests to ensure that a usable Cantera input file is created.
177+
This test ensures that a usable Cantera input file is created.
178178
"""
179179
import cantera as ct
180180

@@ -274,7 +274,7 @@ def setup_class(cls):
274274
cls.outputDir = os.path.join(cls.testDir, "output")
275275
cls.databaseDirectory = settings["database.directory"]
276276

277-
os.mkdir(os.path.join(cls.testDir, cls.outputDir))
277+
os.makedirs(os.path.join(cls.testDir, cls.outputDir), exist_ok=True)
278278

279279
cls.max_iter = 10
280280

@@ -360,168 +360,3 @@ def teardown_class(cls):
360360
os.remove(os.path.join(cls.test_dir, "RMG.profile.dot"))
361361
os.remove(os.path.join(cls.test_dir, "RMG.profile.dot.ps2"))
362362

363-
364-
class TestCanteraOutput:
365-
def setup_class(self):
366-
self.chemkin_files = {
367-
"""ELEMENTS
368-
H
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D /2.014/
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T /3.016/
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C
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CI /13.003/
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O
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OI /18.000/
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N
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END
378-
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SPECIES
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ethane(1)
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CH3(4)
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END
383-
384-
THERM ALL
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300.000 1000.000 5000.000
386-
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ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
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4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
389-
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
390-
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
391-
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CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1
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3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2
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1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3
395-
-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4
396-
397-
END
398-
399-
400-
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REACTIONS KCAL/MOLE MOLES
402-
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CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
404-
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END
406-
""": True,
407-
"""ELEMENTS
408-
CI /13.003/
409-
O
410-
OI /18.000/
411-
N
412-
413-
END
414-
415-
SPECIES
416-
ethane(1)
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CH3(4)
418-
END
419-
420-
THERM ALL
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300.000 1000.000 5000.000
422-
423-
ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
424-
4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
425-
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
426-
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
427-
428-
CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1
429-
3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2
430-
1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3
431-
-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4
432-
433-
END
434-
435-
436-
437-
REACTIONS KCAL/MOLE MOLES
438-
439-
CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
440-
441-
END
442-
""": False,
443-
"""ELEMENTS
444-
H
445-
D /2.014/
446-
T /3.016/
447-
C
448-
CI /13.003/
449-
O
450-
OI /18.000/
451-
N
452-
453-
END
454-
455-
SPECIES
456-
ethane(1)
457-
CH3(4)
458-
END
459-
460-
THERM ALL
461-
300.000 1000.000 5000.000
462-
463-
ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
464-
4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
465-
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
466-
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
467-
468-
END
469-
470-
REACTIONS KCAL/MOLE MOLES
471-
472-
CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
473-
474-
END
475-
""": False,
476-
}
477-
self.rmg = RMG()
478-
self.dir_name = "temp_dir_for_testing"
479-
self.rmg.output_directory = os.path.join(originalPath, "..", "test", "rmgpy", "test_data", self.dir_name)
480-
481-
self.tran_dat = """
482-
! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data
483-
! Name Index epsilon/k_B sigma mu alpha Zrot Source
484-
ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech
485-
CH3(4) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech
486-
"""
487-
488-
def teardown_class(self):
489-
os.chdir(originalPath)
490-
# try to remove the tree. If testChemkinToCanteraConversion properly
491-
# ran, the files should already be removed.
492-
try:
493-
shutil.rmtree(self.dir_name)
494-
except OSError:
495-
pass
496-
# go back to the main RMG-Py directory
497-
os.chdir("..")
498-
499-
def test_chemkin_to_cantera_conversion(self):
500-
"""
501-
Tests that good and bad chemkin files raise proper exceptions
502-
"""
503-
504-
from cantera.ck2yaml import InputError
505-
506-
for ck_input, works in self.chemkin_files.items():
507-
os.chdir(originalPath)
508-
os.mkdir(self.dir_name)
509-
os.chdir(self.dir_name)
510-
511-
f = open("chem001.inp", "w")
512-
f.write(ck_input)
513-
f.close()
514-
515-
f = open("tran.dat", "w")
516-
f.write(self.tran_dat)
517-
f.close()
518-
519-
if works:
520-
self.rmg.generate_cantera_files(os.path.join(os.getcwd(), "chem001.inp"))
521-
else:
522-
with pytest.raises(InputError):
523-
self.rmg.generate_cantera_files(os.path.join(os.getcwd(), "chem001.inp"))
524-
525-
# clean up
526-
os.chdir(originalPath)
527-
shutil.rmtree(self.dir_name)

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