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Merge branch 'master' of github.com:TApplencourt/quantum_package

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This commit is contained in:
Thomas Applencourt 2015-05-05 15:40:52 +02:00
commit 3f33696950
1 changed files with 20 additions and 20 deletions
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40
tests/unit_test/unit_test.py
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@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
# O p t # # O p t #
# ~#~#~ # # ~#~#~ #
precision = 1.e-7 precision = 1.e-8
# A test get a geo file and a basis file. # A test get a geo file and a basis file.
# A global dict containt the result for this test # A global dict containt the result for this test
@ -372,11 +372,11 @@ def check_convert(path_out):
# #
class ValueTest(unittest.TestCase): class ValueTest(unittest.TestCase):
def test_hf_then_full_ci_10k_pt2_end(self): # def test_hf_then_full_ci_10k_pt2_end(self):
self.assertTrue(hf_then_10k_test(geo="methane", # self.assertTrue(hf_then_10k_test(geo="methane",
basis="sto-3g", # basis="sto-3g",
mult=1, # mult=1,
pseudo=False)) # pseudo=False))
def test_hf(self): def test_hf(self):
self.assertTrue(run_hf(geo="HBO", self.assertTrue(run_hf(geo="HBO",
@ -385,20 +385,20 @@ class ValueTest(unittest.TestCase):
pseudo=True)) pseudo=True))
class ConvertTest(unittest.TestCase): #class ConvertTest(unittest.TestCase):
def test_check_convert_hf_energy(self): # def test_check_convert_hf_energy(self):
self.assertTrue(check_convert("HBO.out")) # self.assertTrue(check_convert("HBO.out"))
#
#
class InputTest(unittest.TestCase): #class InputTest(unittest.TestCase):
#
def test_check_disk_acess(self): # def test_check_disk_acess(self):
self.assertTrue(check_disk_acess(geo="methane", # self.assertTrue(check_disk_acess(geo="methane",
basis="un-ccemd-ref")) # basis="un-ccemd-ref"))
#
def test_check_mo_guess(self): # def test_check_mo_guess(self):
self.assertTrue(check_mo_guess(geo="methane", # self.assertTrue(check_mo_guess(geo="methane",
basis="maug-cc-pVDZ")) # basis="maug-cc-pVDZ"))
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()